3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C27H31N3O3 — CID 6480915

IUPAC3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C27H31N3O3/c1-28-13-15-29(16-14-28)24(31)18-30-23-17-21(27(32)33)11-12-22(23)25(19-7-5-6-8-19)26(30)20-9-3-2-4-10-20/h2-4,9-12,17,19H,5-8,13-16,18H2,1H3,(H,32,33)
InChIKeyKLCMBNUGKRFXJK-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.44
Rot. Bonds5

About 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 6480915) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID6480915
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C27H31N3O3/c1-28-13-15-29(16-14-28)24(31)18-30-23-17-21(27(32)33)11-12-22(23)25(19-7-5-6-8-19)26(30)20-9-3-2-4-10-20/h2-4,9-12,17,19H,5-8,13-16,18H2,1H3,(H,32,33)
InChIKeyKLCMBNUGKRFXJK-UHFFFAOYSA-N
XLogP4.44
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Nintedanib carboxylic acid
CID 135461425
3-Cyclohexyl-1-(2-morpholin-4-YL-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
CID 4369534
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
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 20
CID 6539935
1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
2-(4-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275447
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
ERalpha degrader-2
CID 135230895
4-Methyl-3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213321

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 6480915) is 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is KLCMBNUGKRFXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-28-13-15-29(16-14-28)24(31)18-30-23-17-21(27(32)33)11-12-22(23)25(19-7-5-6-8-19)26(30)20-9-3-2-4-10-20/h2-4,9-12,17,19H,5-8,13-16,18H2,1H3,(H,32,33).
What are the key properties of 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 6480915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).