3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid

C20H19N3O4 — CID 514281

IUPAC3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid
SMILESCn1c(-c2ccc([N+](=O)[O-])cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H19N3O4/c1-22-17-10-13(20(24)25)6-8-15(17)18(12-4-2-3-5-12)19(22)16-9-7-14(11-21-16)23(26)27/h6-12H,2-5H2,1H3,(H,24,25)
InChIKeyFOOQNVKAQDEJMT-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.50
Rot. Bonds4

About 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid

3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid (PubChem CID 514281) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid
PubChem CID514281
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid
SMILESCn1c(-c2ccc([N+](=O)[O-])cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H19N3O4/c1-22-17-10-13(20(24)25)6-8-15(17)18(12-4-2-3-5-12)19(22)16-9-7-14(11-21-16)23(26)27/h6-12H,2-5H2,1H3,(H,24,25)
InChIKeyFOOQNVKAQDEJMT-UHFFFAOYSA-N
XLogP4.50
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(8-(3-Nitrophenyl)-(1,7)naphthyridin-6-yl)benzoic acid
CID 9999276
Nvp abe171
CID 9799389
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-4-yl-1H-indole-6-carboxylic acid
CID 6480929
1-Methyl-1H-indole-6-carboxylic acid
CID 19819261
3-Cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480915
3-Cyclopentyl-1-[2-[methyl-[(1-methyl-3-piperidyl)methyl]amino]-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480916
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(2-pyridyl)indole-6-carboxylic acid
CID 46232609

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid (CID 514281) is 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid is Cn1c(-c2ccc([N+](=O)[O-])cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid?
The InChIKey is FOOQNVKAQDEJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-22-17-10-13(20(24)25)6-8-15(17)18(12-4-2-3-5-12)19(22)16-9-7-14(11-21-16)23(26)27/h6-12H,2-5H2,1H3,(H,24,25).
What are the key properties of 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid?
3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridinyl)indole-6-carboxylic acid is sourced from PubChem (CID 514281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).