3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole

C133H154N2O3S10 — CID 158121633

IUPAC3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole
SMILESC/C=C/c1ccc(C)[nH]1.C/C=C/c1ccc(C)o1.CC1=CC=C(/C=C/c2ccc(C)[nH]2)C1.CCCCCCc1cc(-c2sc(-c3sc(-c4sc(C)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1C.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(C)s4)cc3)s2)cc1.Cc1ccc(-c2ccc(-c3ccc(C)s3)cc2)s1.Cc1ccc(/C=C/c2ccc(C)o2)o1.Cc1ccc(/C=C/c2ccc(C)s2)s1
InChIInChI=1S/C42H62S4.C22H18S2.C16H14S2.C13H15N.C12H12O2.C12H12S2.C8H11N.C8H10O/c1-7-11-15-19-23-33-28-37(44-32(33)6)41-35(25-21-17-13-9-3)30-39(46-41)42-36(26-22-18-14-10-4)29-38(45-42)40-34(27-31(5)43-40)24-20-16-12-8-2;1-15-3-6-17(7-4-15)21-13-14-22(24-21)19-10-8-18(9-11-19)20-12-5-16(2)23-20;1-11-3-9-15(17-11)13-5-7-14(8-6-13)16-10-4-12(2)18-16;1-10-3-5-12(9-10)6-8-13-7-4-11(2)14-13;2*1-9-3-5-11(13-9)7-8-12-6-4-10(2)14-12;2*1-3-4-8-6-5-7(2)9-8/h27-30H,7-26H2,1-6H3;3-14H,1-2H3;3-10H,1-2H3;3-8,14H,9H2,1-2H3;2*3-8H,1-2H3;3-6,9H,1-2H3;3-6H,1-2H3/b;;;8-6+;2*8-7+;2*4-3+
InChIKeyFRRFVGFSJVZMLT-DKFOODKNSA-N
MW2149.38 g/mol
LogP46.08
Rot. Bonds36

About 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole

3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole (PubChem CID 158121633) has the molecular formula C133H154N2O3S10 and a molecular weight of 2149.38 g/mol. Its IUPAC name is 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole.

Molecular Properties

Compound Name3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole
PubChem CID158121633
Molecular FormulaC133H154N2O3S10
Molecular Weight2149.38 g/mol
Exact Mass2146.92
IUPAC Name3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole
SMILESC/C=C/c1ccc(C)[nH]1.C/C=C/c1ccc(C)o1.CC1=CC=C(/C=C/c2ccc(C)[nH]2)C1.CCCCCCc1cc(-c2sc(-c3sc(-c4sc(C)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1C.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(C)s4)cc3)s2)cc1.Cc1ccc(-c2ccc(-c3ccc(C)s3)cc2)s1.Cc1ccc(/C=C/c2ccc(C)o2)o1.Cc1ccc(/C=C/c2ccc(C)s2)s1
InChIInChI=1S/C42H62S4.C22H18S2.C16H14S2.C13H15N.C12H12O2.C12H12S2.C8H11N.C8H10O/c1-7-11-15-19-23-33-28-37(44-32(33)6)41-35(25-21-17-13-9-3)30-39(46-41)42-36(26-22-18-14-10-4)29-38(45-42)40-34(27-31(5)43-40)24-20-16-12-8-2;1-15-3-6-17(7-4-15)21-13-14-22(24-21)19-10-8-18(9-11-19)20-12-5-16(2)23-20;1-11-3-9-15(17-11)13-5-7-14(8-6-13)16-10-4-12(2)18-16;1-10-3-5-12(9-10)6-8-13-7-4-11(2)14-13;2*1-9-3-5-11(13-9)7-8-12-6-4-10(2)14-12;2*1-3-4-8-6-5-7(2)9-8/h27-30H,7-26H2,1-6H3;3-14H,1-2H3;3-10H,1-2H3;3-8,14H,9H2,1-2H3;2*3-8H,1-2H3;3-6,9H,1-2H3;3-6H,1-2H3/b;;;8-6+;2*8-7+;2*4-3+
InChIKeyFRRFVGFSJVZMLT-DKFOODKNSA-N
XLogP46.08
TPSA71.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002149.38
LogP ≤ 546.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole with MolForge

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Related Compounds

but-2-ene;N,4-dimethylaniline;2,7-dimethyl-9H-carbazole;2,9-dimethyl-6,11-dihydro-5H-benzo[b][1]benzazepine;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
CID 157231735
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1H-indole
CID 157481274
bis(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butyloxane
CID 157514620
bis(2,4-dimethylfuran);bis(2,4-dimethyl-1H-pyrrole);bis(2,4-dimethylthiophene);1,3-xylene
CID 157715550
2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;ethane;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;bis(yttrium)
CID 157725596
3-anthracen-1-yl-2-[3,5-bis(3-anthracen-1-ylthiophen-2-yl)phenyl]thiophene;2-[2-[3,5-bis[3-(1-benzofuran-2-yl)thiophen-2-yl]phenyl]thiophen-3-yl]-1-benzofuran;2-[2-[3,5-bis[3-(1-benzothiophen-2-yl)thiophen-2-yl]phenyl]thiophen-3-yl]-1-benzothiophene;2-[2-[3,5-bis[3-(1H-indol-2-yl)thiophen-2-yl]phenyl]thiophen-3-yl]-1H-indole
CID 157778450
ethane;2-methylfuran;2-methyl-1H-pyrrole;2-methylthiophene;toluene;2,3,5-trimethylfuran
CID 157874462
1-(5-ethenyl-3,4-dimethyl-1H-pyrrol-2-yl)-N-(methylideneamino)methanimine;1-(5-ethenylfuran-2-yl)-N-(methylideneamino)methanimine;1-(3-ethenylnaphthalen-2-yl)-N-(methylideneamino)methanimine;1-(3-ethenylphenyl)-N-(methylideneamino)methanimine;1-(4-ethenylphenyl)-N-(methylideneamino)methanimine;1-[4-(4-ethenylphenyl)phenyl]-N-(methylideneamino)methanimine;1-(5-ethenylthiophen-2-yl)-N-(methylideneamino)methanimine;methane;N-(methylideneamino)-1-(4-prop-1-en-2-ylphenyl)ethanimine
CID 157909436
2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
CID 158035986
ethane;methane;2-methylfuran;2-methyl-1H-pyrrole;2-methylthiophene;toluene;2,3,5-trimethylfuran
CID 158190104
CID 158299647
CID 158299647
CID 158374755
CID 158374755

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole?
The IUPAC name of 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole (CID 158121633) is 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole.
What is the SMILES notation for 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole?
The canonical SMILES for 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole is C/C=C/c1ccc(C)[nH]1.C/C=C/c1ccc(C)o1.CC1=CC=C(/C=C/c2ccc(C)[nH]2)C1.CCCCCCc1cc(-c2sc(-c3sc(-c4sc(C)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1C.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(C)s4)cc3)s2)cc1.Cc1ccc(-c2ccc(-c3ccc(C)s3)cc2)s1.Cc1ccc(/C=C/c2ccc(C)o2)o1.Cc1ccc(/C=C/c2ccc(C)s2)s1.
What is the InChIKey of 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole?
The InChIKey is FRRFVGFSJVZMLT-DKFOODKNSA-N. The full InChI is InChI=1S/C42H62S4.C22H18S2.C16H14S2.C13H15N.C12H12O2.C12H12S2.C8H11N.C8H10O/c1-7-11-15-19-23-33-28-37(44-32(33)6)41-35(25-21-17-13-9-3)30-39(46-41)42-36(26-22-18-14-10-4)29-38(45-42)40-34(27-31(5)43-40)24-20-16-12-8-2;1-15-3-6-17(7-4-15)21-13-14-22(24-21)19-10-8-18(9-11-19)20-12-5-16(2)23-20;1-11-3-9-15(17-11)13-5-7-14(8-6-13)16-10-4-12(2)18-16;1-10-3-5-12(9-10)6-8-13-7-4-11(2)14-13;2*1-9-3-5-11(13-9)7-8-12-6-4-10(2)14-12;2*1-3-4-8-6-5-7(2)9-8/h27-30H,7-26H2,1-6H3;3-14H,1-2H3;3-10H,1-2H3;3-8,14H,9H2,1-2H3;2*3-8H,1-2H3;3-6,9H,1-2H3;3-6H,1-2H3/b;;;8-6+;2*8-7+;2*4-3+.
What are the key properties of 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole?
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole has a molecular weight of 2149.38 g/mol, XLogP of 46.08, 36 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole is sourced from PubChem (CID 158121633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).