4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid

C13H8ClN3O3 — CID 116520196

IUPAC4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1C(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C13H8ClN3O3/c14-6-1-2-9-7(3-6)8(4-15-9)12(18)10-11(13(19)20)17-5-16-10/h1-5,15H,(H,16,17)(H,19,20)
InChIKeyMSRKABJCXZCTHD-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.47
Rot. Bonds3

About 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid

4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid (PubChem CID 116520196) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid
PubChem CID116520196
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1C(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C13H8ClN3O3/c14-6-1-2-9-7(3-6)8(4-15-9)12(18)10-11(13(19)20)17-5-16-10/h1-5,15H,(H,16,17)(H,19,20)
InChIKeyMSRKABJCXZCTHD-UHFFFAOYSA-N
XLogP2.47
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dichlorobenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520170
(5-chloro-1H-indol-3-yl)-(3,4-dichlorophenyl)methanone
CID 63877670
4-(4-methoxy-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid
CID 116520237
(5-chloro-1H-indol-3-yl)-(3,5-difluorophenyl)methanone
CID 63878183
(5-chloro-1H-indol-3-yl)-(4-methylphenyl)methanone
CID 59430906
(5-chloro-1H-indol-3-yl)-(2,4,6-trifluorophenyl)methanone
CID 65101343
(2-bromophenyl)-(5-chloro-1H-indol-3-yl)methanone
CID 55257460
(5-chloro-1H-indol-3-yl)-(2,4,6-trimethylphenyl)methanone
CID 63878016
5-(4-chlorophenyl)-1H-indole-3-carboxylic acid
CID 82306175
4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520126
(5-chloro-1H-indol-3-yl)-(2,4-dibromophenyl)methanone
CID 107949887
(2,5-dichlorophenyl)-(5-methyl-1H-indol-3-yl)methanone
CID 63555332

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid (CID 116520196) is 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]cnc1C(=O)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is MSRKABJCXZCTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c14-6-1-2-9-7(3-6)8(4-15-9)12(18)10-11(13(19)20)17-5-16-10/h1-5,15H,(H,16,17)(H,19,20).
What are the key properties of 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid?
4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 289.68 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1H-indole-3-carbonyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 116520196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).