1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid

C21H18N4O3 — CID 172801944

IUPAC1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1ccc(NC(=O)c2cn(Cc3ccccn3)c3ccccc23)c1C(=O)O
InChIInChI=1S/C21H18N4O3/c1-24-11-9-17(19(24)21(27)28)23-20(26)16-13-25(12-14-6-4-5-10-22-14)18-8-3-2-7-15(16)18/h2-11,13H,12H2,1H3,(H,23,26)(H,27,28)
InChIKeyQZEWCUNTMBWWTP-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.37
Rot. Bonds5

About 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid

1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid (PubChem CID 172801944) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid
PubChem CID172801944
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1ccc(NC(=O)c2cn(Cc3ccccn3)c3ccccc23)c1C(=O)O
InChIInChI=1S/C21H18N4O3/c1-24-11-9-17(19(24)21(27)28)23-20(26)16-13-25(12-14-6-4-5-10-22-14)18-8-3-2-7-15(16)18/h2-11,13H,12H2,1H3,(H,23,26)(H,27,28)
InChIKeyQZEWCUNTMBWWTP-UHFFFAOYSA-N
XLogP3.37
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]phenyl]acetic acid
CID 172686317
5-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pentanoic acid
CID 175130499
ethyl 1-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]cyclopropane-1-carboxylate
CID 172810073
1-benzyl-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
CID 31941346
3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid
CID 172722628
1-methyl-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
CID 29353033
1-(2-methoxyethyl)-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
CID 71704949
1-benzyl-N-(2,3-dimethylphenyl)indole-3-carboxamide
CID 24661406
1-benzyl-N-(2-imidazol-1-ylphenyl)indole-3-carboxamide
CID 55912029
2-[[1-[(4-bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid
CID 172864246
1-benzyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]indole-3-carboxamide
CID 24625616
1-(2-methylpropyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)indole-3-carboxamide
CID 55961998

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid (CID 172801944) is 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid is Cn1ccc(NC(=O)c2cn(Cc3ccccn3)c3ccccc23)c1C(=O)O.
What is the InChIKey of 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid?
The InChIKey is QZEWCUNTMBWWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-24-11-9-17(19(24)21(27)28)23-20(26)16-13-25(12-14-6-4-5-10-22-14)18-8-3-2-7-15(16)18/h2-11,13H,12H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid?
1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 172801944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).