2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane

C26H32BrClN2O2S — CID 142186856

IUPAC2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane
SMILESC/C=C/Sc1c2n(c3cc(-c4cccn4C)cc(Br)c13)CCC2CC(=O)O.C=CCCl.CC
InChIInChI=1S/C21H21BrN2O2S.C3H5Cl.C2H6/c1-3-9-27-21-19-15(22)10-14(16-5-4-7-23(16)2)11-17(19)24-8-6-13(20(21)24)12-18(25)26;1-2-3-4;1-2/h3-5,7,9-11,13H,6,8,12H2,1-2H3,(H,25,26);2H,1,3H2;1-2H3/b9-3+;;
InChIKeyFUFOKXOJNMKGOC-GYKBVTDZSA-N
MW551.98 g/mol
LogP8.43
Rot. Bonds6

About 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane

2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane (PubChem CID 142186856) has the molecular formula C26H32BrClN2O2S and a molecular weight of 551.98 g/mol. Its IUPAC name is 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane.

Molecular Properties

Compound Name2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane
PubChem CID142186856
Molecular FormulaC26H32BrClN2O2S
Molecular Weight551.98 g/mol
Exact Mass550.11
IUPAC Name2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane
SMILESC/C=C/Sc1c2n(c3cc(-c4cccn4C)cc(Br)c13)CCC2CC(=O)O.C=CCCl.CC
InChIInChI=1S/C21H21BrN2O2S.C3H5Cl.C2H6/c1-3-9-27-21-19-15(22)10-14(16-5-4-7-23(16)2)11-17(19)24-8-6-13(20(21)24)12-18(25)26;1-2-3-4;1-2/h3-5,7,9-11,13H,6,8,12H2,1-2H3,(H,25,26);2H,1,3H2;1-2H3/b9-3+;;
InChIKeyFUFOKXOJNMKGOC-GYKBVTDZSA-N
XLogP8.43
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.98
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1E)-buta-1,3-dienyl]sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane
CID 142186751
(Z)-4-chloropent-2-ene;2-[7-fluoro-4-[(E)-prop-1-enyl]sulfanyl-5-thiophen-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 142186786
2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene
CID 142186799
2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 142186747
(4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one
CID 58760715
2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59252686
2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59363865
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10140744
methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 90829205
2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
CID 44591458
2-[3-fluoro-10-(naphthalene-2-carbonyl)-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 58760723
2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 142970745

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane?
The IUPAC name of 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane (CID 142186856) is 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane.
What is the SMILES notation for 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane?
The canonical SMILES for 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane is C/C=C/Sc1c2n(c3cc(-c4cccn4C)cc(Br)c13)CCC2CC(=O)O.C=CCCl.CC.
What is the InChIKey of 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane?
The InChIKey is FUFOKXOJNMKGOC-GYKBVTDZSA-N. The full InChI is InChI=1S/C21H21BrN2O2S.C3H5Cl.C2H6/c1-3-9-27-21-19-15(22)10-14(16-5-4-7-23(16)2)11-17(19)24-8-6-13(20(21)24)12-18(25)26;1-2-3-4;1-2/h3-5,7,9-11,13H,6,8,12H2,1-2H3,(H,25,26);2H,1,3H2;1-2H3/b9-3+;;.
What are the key properties of 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane?
2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane has a molecular weight of 551.98 g/mol, XLogP of 8.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-7-(1-methylpyrrol-2-yl)-4-[(E)-prop-1-enyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane is sourced from PubChem (CID 142186856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).