2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid

C20H19BrN2O2 — CID 514280

IUPAC2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid
SMILESCn1c(-c2ccc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H19BrN2O2/c1-23-17-10-13(20(24)25)6-8-15(17)18(12-4-2-3-5-12)19(23)16-9-7-14(21)11-22-16/h6-12H,2-5H2,1H3,(H,24,25)
InChIKeyBEYRQPUUFFSUKX-UHFFFAOYSA-N
MW399.29 g/mol
LogP5.36
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid

2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid (PubChem CID 514280) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid
PubChem CID514280
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid
SMILESCn1c(-c2ccc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H19BrN2O2/c1-23-17-10-13(20(24)25)6-8-15(17)18(12-4-2-3-5-12)19(23)16-9-7-14(21)11-22-16/h6-12H,2-5H2,1H3,(H,24,25)
InChIKeyBEYRQPUUFFSUKX-UHFFFAOYSA-N
XLogP5.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
1-Methyl-1H-indole-6-carboxylic acid
CID 19819261
2-[3-Cyano-1-(cyclopropylmethyl)indol-5-yl]pyridine-4-carboxylic acid
CID 51353128
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
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
1-Benzyl-3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275440
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275444
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480891
3-Cyclohexyl-1-{[methyl-(1-methyl-piperidin-3-ylmethyl)-carbamoyl]-methyl}-2-phenyl-1H-indole-6-carboxylic acid
CID 6480892

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid (CID 514280) is 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid is Cn1c(-c2ccc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid?
The InChIKey is BEYRQPUUFFSUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-23-17-10-13(20(24)25)6-8-15(17)18(12-4-2-3-5-12)19(23)16-9-7-14(21)11-22-16/h6-12H,2-5H2,1H3,(H,24,25).
What are the key properties of 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid?
2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid has a molecular weight of 399.29 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 514280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).