2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid

C20H16N2O3 — CID 59314209

IUPAC2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncc2ccccc12
InChIInChI=1S/C20H16N2O3/c23-18(17-12-21-11-15-7-3-4-8-16(15)17)22-20(19(24)25)9-13-5-1-2-6-14(13)10-20/h1-8,11-12H,9-10H2,(H,22,23)(H,24,25)
InChIKeyIMKQJJQBBWOHMH-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.59
Rot. Bonds3

About 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid

2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid (PubChem CID 59314209) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid
PubChem CID59314209
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncc2ccccc12
InChIInChI=1S/C20H16N2O3/c23-18(17-12-21-11-15-7-3-4-8-16(15)17)22-20(19(24)25)9-13-5-1-2-6-14(13)10-20/h1-8,11-12H,9-10H2,(H,22,23)(H,24,25)
InChIKeyIMKQJJQBBWOHMH-UHFFFAOYSA-N
XLogP2.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]isoquinoline-4-carboxamide
CID 44309112
(3S)-3-[[5-(2,3-dimethylphenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141086
(3S)-3-(2-methylphenyl)-3-[(5-phenylpyridine-3-carbonyl)amino]propanoic acid
CID 92044085
(3S)-3-(2-methylphenyl)-3-[[5-[2-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propanoic acid
CID 92044095
(3S)-3-[[5-(2-fluorophenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 92044097
(3S)-3-[[5-(2,4-difluorophenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 92044098
(3S)-3-[[5-(2,3-difluorophenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 92044100
(3S)-3-[[5-(4-fluoro-2-methylphenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 92044101
(3S)-3-[[5-(2,4-dimethylphenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 92044105
(2S)-3-phenyl-2-(quinoline-3-carbonylamino)propanoic acid
CID 44306536
2-[(1H-Indole-7-carbonyl)-amino]-indan-2-carboxylic acid
CID 59314233
2-[(Quinoline-8-carbonyl)-amino]-indan-2-carboxylic acid
CID 59314257

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid (CID 59314209) is 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid is O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncc2ccccc12.
What is the InChIKey of 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is IMKQJJQBBWOHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-18(17-12-21-11-15-7-3-4-8-16(15)17)22-20(19(24)25)9-13-5-1-2-6-14(13)10-20/h1-8,11-12H,9-10H2,(H,22,23)(H,24,25).
What are the key properties of 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid?
2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinoline-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 59314209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).