4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid

C21H21ClN2O3 — CID 163970340

IUPAC4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESC[C@H](NC(=O)c1cccn1Cc1ccc(Cl)cc1)C1=CCC(C(=O)O)C=C1
InChIInChI=1S/C21H21ClN2O3/c1-14(16-6-8-17(9-7-16)21(26)27)23-20(25)19-3-2-12-24(19)13-15-4-10-18(22)11-5-15/h2-8,10-12,14,17H,9,13H2,1H3,(H,23,25)(H,26,27)/t14-,17?/m0/s1
InChIKeySPLWYNQKBJPLSZ-MBIQTGHCSA-N
MW384.86 g/mol
LogP3.90
Rot. Bonds6

About 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid

4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 163970340) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID163970340
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESC[C@H](NC(=O)c1cccn1Cc1ccc(Cl)cc1)C1=CCC(C(=O)O)C=C1
InChIInChI=1S/C21H21ClN2O3/c1-14(16-6-8-17(9-7-16)21(26)27)23-20(25)19-3-2-12-24(19)13-15-4-10-18(22)11-5-15/h2-8,10-12,14,17H,9,13H2,1H3,(H,23,25)(H,26,27)/t14-,17?/m0/s1
InChIKeySPLWYNQKBJPLSZ-MBIQTGHCSA-N
XLogP3.90
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide
CID 24711857
1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide
CID 55620017
methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate
CID 95933774
1-benzyl-N-[(2S)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83029854
(4-chlorophenyl)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methanone
CID 177375481
1-benzyl-N-methoxypyrrole-2-carboxamide
CID 52568041
N-[2-[carbamoyl(hydroxy)amino]ethyl]-1-[(4-chlorophenyl)methyl]pyrrole-2-carboxamide
CID 19761868
1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324084
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66401762
1-benzyl-N-methylsulfonylpyrrole-2-carboxamide
CID 146154244
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-1-benzylpyrrole-2-carboxamide
CID 113250333
1-benzyl-N-[2-(ethylaminomethyl)phenyl]pyrrole-2-carboxamide
CID 113223649

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 163970340) is 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid is C[C@H](NC(=O)c1cccn1Cc1ccc(Cl)cc1)C1=CCC(C(=O)O)C=C1.
What is the InChIKey of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SPLWYNQKBJPLSZ-MBIQTGHCSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-14(16-6-8-17(9-7-16)21(26)27)23-20(25)19-3-2-12-24(19)13-15-4-10-18(22)11-5-15/h2-8,10-12,14,17H,9,13H2,1H3,(H,23,25)(H,26,27)/t14-,17?/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 384.86 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 163970340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).