3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C30H37N3O3 — CID 6480916

IUPAC3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C30H37N3O3/c1-31-16-8-9-21(18-31)19-32(2)27(34)20-33-26-17-24(30(35)36)14-15-25(26)28(22-10-6-7-11-22)29(33)23-12-4-3-5-13-23/h3-5,12-15,17,21-22H,6-11,16,18-20H2,1-2H3,(H,35,36)
InChIKeyJHYHVDRJIABSCO-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.46
Rot. Bonds7

About 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 6480916) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID6480916
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C30H37N3O3/c1-31-16-8-9-21(18-31)19-32(2)27(34)20-33-26-17-24(30(35)36)14-15-25(26)28(22-10-6-7-11-22)29(33)23-12-4-3-5-13-23/h3-5,12-15,17,21-22H,6-11,16,18-20H2,1-2H3,(H,35,36)
InChIKeyJHYHVDRJIABSCO-UHFFFAOYSA-N
XLogP5.46
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 6480916) is 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)C1.
What is the InChIKey of 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is JHYHVDRJIABSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-31-16-8-9-21(18-31)19-32(2)27(34)20-33-26-17-24(30(35)36)14-15-25(26)28(22-10-6-7-11-22)29(33)23-12-4-3-5-13-23/h3-5,12-15,17,21-22H,6-11,16,18-20H2,1-2H3,(H,35,36).
What are the key properties of 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 487.64 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 6480916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).