9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid

C24H17N5O5 — CID 135358862

IUPAC9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid
SMILESNC(=O)c1ccc(-n2c3ccc(Cn4ccnc4)cc3c3ccc(C(=O)O)cc32)c([N+](=O)[O-])c1
InChIInChI=1S/C24H17N5O5/c25-23(30)15-3-6-20(22(10-15)29(33)34)28-19-5-1-14(12-27-8-7-26-13-27)9-18(19)17-4-2-16(24(31)32)11-21(17)28/h1-11,13H,12H2,(H2,25,30)(H,31,32)
InChIKeyUWNNPNMZEXOEBI-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.73
Rot. Bonds6

About 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid

9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid (PubChem CID 135358862) has the molecular formula C24H17N5O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid.

Molecular Properties

Compound Name9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid
PubChem CID135358862
Molecular FormulaC24H17N5O5
Molecular Weight455.43 g/mol
Exact Mass455.12
IUPAC Name9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid
SMILESNC(=O)c1ccc(-n2c3ccc(Cn4ccnc4)cc3c3ccc(C(=O)O)cc32)c([N+](=O)[O-])c1
InChIInChI=1S/C24H17N5O5/c25-23(30)15-3-6-20(22(10-15)29(33)34)28-19-5-1-14(12-27-8-7-26-13-27)9-18(19)17-4-2-16(24(31)32)11-21(17)28/h1-11,13H,12H2,(H2,25,30)(H,31,32)
InChIKeyUWNNPNMZEXOEBI-UHFFFAOYSA-N
XLogP3.73
TPSA146.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-Butyl-5-nitrobenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 86302460
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CID 10325481
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
2-[4-[(5-Nitro-2-propylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 72163667
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
1-(Cyclopropylmethyl)-2-[9-(cyclopropylmethyl)carbazol-3-yl]benzimidazole-5-carboxylic acid
CID 76282475
1-(Cyclopropylmethyl)-2-(9-methyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76282476
2-(9-Ethyl-9H-carbazol-3-yl)-1-isopropyl-1H-benzimidazole-5-carboxylic acid
CID 76283950

Frequently Asked Questions

What is the IUPAC name of 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid?
The IUPAC name of 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid (CID 135358862) is 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid.
What is the SMILES notation for 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid?
The canonical SMILES for 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid is NC(=O)c1ccc(-n2c3ccc(Cn4ccnc4)cc3c3ccc(C(=O)O)cc32)c([N+](=O)[O-])c1.
What is the InChIKey of 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid?
The InChIKey is UWNNPNMZEXOEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O5/c25-23(30)15-3-6-20(22(10-15)29(33)34)28-19-5-1-14(12-27-8-7-26-13-27)9-18(19)17-4-2-16(24(31)32)11-21(17)28/h1-11,13H,12H2,(H2,25,30)(H,31,32).
What are the key properties of 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid?
9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid has a molecular weight of 455.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-carbamoyl-2-nitrophenyl)-6-(imidazol-1-ylmethyl)carbazole-2-carboxylic acid is sourced from PubChem (CID 135358862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).