2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole

C31H39ClN4 — CID 177439177

IUPAC2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole
SMILESCCc1c(C(CCCl)c2[nH]c(/C=C3/N=CC(C)=C3C)c(C)c2CC)[nH]c(/C=C2\N=CC(C)=C2C)c1C
InChIInChI=1S/C31H39ClN4/c1-9-23-21(7)28(13-26-19(5)17(3)15-33-26)35-30(23)25(11-12-32)31-24(10-2)22(8)29(36-31)14-27-20(6)18(4)16-34-27/h13-16,25,35-36H,9-12H2,1-8H3/b26-13-,27-14+
InChIKeyWEOXJEKMNVGWHC-VVCLLGATSA-N
MW503.13 g/mol
LogP8.37
Rot. Bonds8

About 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole

2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole (PubChem CID 177439177) has the molecular formula C31H39ClN4 and a molecular weight of 503.13 g/mol. Its IUPAC name is 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole.

Molecular Properties

Compound Name2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole
PubChem CID177439177
Molecular FormulaC31H39ClN4
Molecular Weight503.13 g/mol
Exact Mass502.29
IUPAC Name2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole
SMILESCCc1c(C(CCCl)c2[nH]c(/C=C3/N=CC(C)=C3C)c(C)c2CC)[nH]c(/C=C2\N=CC(C)=C2C)c1C
InChIInChI=1S/C31H39ClN4/c1-9-23-21(7)28(13-26-19(5)17(3)15-33-26)35-30(23)25(11-12-32)31-24(10-2)22(8)29(36-31)14-27-20(6)18(4)16-34-27/h13-16,25,35-36H,9-12H2,1-8H3/b26-13-,27-14+
InChIKeyWEOXJEKMNVGWHC-VVCLLGATSA-N
XLogP8.37
TPSA56.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.13
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole with MolForge

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Related Compounds

2-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3,4,5-trimethyl-1H-pyrrole;hydrobromide
CID 131665765
2-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-5-ethoxy-3,4-diethyl-1H-pyrrole
CID 25199407
(5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole
CID 5387607
2-[(Z)-(3,4-diethylpyrrol-2-ylidene)methyl]-5-[(Z)-[(5Z)-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-3-ethyl-4-methylpyrrol-2-ylidene]methyl]-4-ethyl-3-methyl-1H-pyrrole
CID 23404508
2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole;hydrobromide
CID 132760546
3-ethyl-2,4-dimethyl-5-[(4-methylpyrrol-2-ylidene)methyl]-1H-pyrrole
CID 170990909
(5Z)-2-[[3,4-diethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]methyl]-3,4-diethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrole
CID 139120696
2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide
CID 75062864
methyl 2-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]acetate
CID 90827441
methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
CID 90804853
4,5-diethyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 44718413
methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate
CID 11200963

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole?
The IUPAC name of 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole (CID 177439177) is 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole.
What is the SMILES notation for 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole?
The canonical SMILES for 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole is CCc1c(C(CCCl)c2[nH]c(/C=C3/N=CC(C)=C3C)c(C)c2CC)[nH]c(/C=C2\N=CC(C)=C2C)c1C.
What is the InChIKey of 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole?
The InChIKey is WEOXJEKMNVGWHC-VVCLLGATSA-N. The full InChI is InChI=1S/C31H39ClN4/c1-9-23-21(7)28(13-26-19(5)17(3)15-33-26)35-30(23)25(11-12-32)31-24(10-2)22(8)29(36-31)14-27-20(6)18(4)16-34-27/h13-16,25,35-36H,9-12H2,1-8H3/b26-13-,27-14+.
What are the key properties of 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole?
2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole has a molecular weight of 503.13 g/mol, XLogP of 8.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole is sourced from PubChem (CID 177439177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).