1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid

C14H13N3O3 — CID 107971594

IUPAC1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCn1cnc(C(=O)N2CC(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C14H13N3O3/c1-16-7-11(15-8-16)13(18)17-6-10(14(19)20)9-4-2-3-5-12(9)17/h2-5,7-8,10H,6H2,1H3,(H,19,20)
InChIKeyOPMBPUMOYBKZCQ-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.25
Rot. Bonds2

About 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid

1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 107971594) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID107971594
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCn1cnc(C(=O)N2CC(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C14H13N3O3/c1-16-7-11(15-8-16)13(18)17-6-10(14(19)20)9-4-2-3-5-12(9)17/h2-5,7-8,10H,6H2,1H3,(H,19,20)
InChIKeyOPMBPUMOYBKZCQ-UHFFFAOYSA-N
XLogP1.25
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,5-dimethylpyrazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691469
(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 99631997
1-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691327
1-(6-chloropyridine-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80562800
(3R)-1-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124575454
1-(3-methyl-1,2-oxazole-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564086
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888
1-(pyridazine-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 104669848
(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609689
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574042
1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564506
(3S)-1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574107

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid (CID 107971594) is 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid is Cn1cnc(C(=O)N2CC(C(=O)O)c3ccccc32)c1.
What is the InChIKey of 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is OPMBPUMOYBKZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-16-7-11(15-8-16)13(18)17-6-10(14(19)20)9-4-2-3-5-12(9)17/h2-5,7-8,10H,6H2,1H3,(H,19,20).
What are the key properties of 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 107971594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).