2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid

C27H19N3O4 — CID 70689824

IUPAC2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c2ccccc12
InChIInChI=1S/C27H19N3O4/c31-24(32)14-18-15-28-25(21-7-3-2-6-20(18)21)26(33)16-9-11-19(12-10-16)29-27(34)23-13-17-5-1-4-8-22(17)30-23/h1-13,15,30H,14H2,(H,29,34)(H,31,32)
InChIKeyFTOVPRQTSOBIGA-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.83
Rot. Bonds6

About 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 70689824) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID70689824
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c2ccccc12
InChIInChI=1S/C27H19N3O4/c31-24(32)14-18-15-28-25(21-7-3-2-6-20(18)21)26(33)16-9-11-19(12-10-16)29-27(34)23-13-17-5-1-4-8-22(17)30-23/h1-13,15,30H,14H2,(H,29,34)(H,31,32)
InChIKeyFTOVPRQTSOBIGA-UHFFFAOYSA-N
XLogP4.83
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Calothrixin B
CID 9817721
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 9848710
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-indol-4-yl)methanone
CID 54585147
(S)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 6918418
Phenyl-{[2-(1H-pyrrol-2-yl)-quinoline-4-carbonyl]-amino}-acetic acid methyl ester
CID 10249483
(5S)-5-[(N-benzoyl)amino]-4-oxo-6-phenyl-hexanoyl-L-tryptophan
CID 11992410
N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide
CID 15104617
2-[5-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542229
2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542265
2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542351
2-[5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542368
2-[6-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 23003613

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid (CID 70689824) is 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is FTOVPRQTSOBIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4/c31-24(32)14-18-15-28-25(21-7-3-2-6-20(18)21)26(33)16-9-11-19(12-10-16)29-27(34)23-13-17-5-1-4-8-22(17)30-23/h1-13,15,30H,14H2,(H,29,34)(H,31,32).
What are the key properties of 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 449.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1H-indole-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 70689824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).