1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid

C29H34N4O4 — CID 58923464

IUPAC1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid
SMILESCC(=O)N1CCCC1CNC(=O)Cn1c(-c2ccncc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H34N4O4/c1-19(34)32-15-5-8-23(32)17-31-26(35)18-33-25-16-22(29(36)37)9-10-24(25)27(20-6-3-2-4-7-20)28(33)21-11-13-30-14-12-21/h9-14,16,20,23H,2-8,15,17-18H2,1H3,(H,31,35)(H,36,37)
InChIKeyOQUGSBSDCMFVEI-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.58
Rot. Bonds7

About 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid

1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid (PubChem CID 58923464) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid
PubChem CID58923464
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid
SMILESCC(=O)N1CCCC1CNC(=O)Cn1c(-c2ccncc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H34N4O4/c1-19(34)32-15-5-8-23(32)17-31-26(35)18-33-25-16-22(29(36)37)9-10-24(25)27(20-6-3-2-4-7-20)28(33)21-11-13-30-14-12-21/h9-14,16,20,23H,2-8,15,17-18H2,1H3,(H,31,35)(H,36,37)
InChIKeyOQUGSBSDCMFVEI-UHFFFAOYSA-N
XLogP4.58
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid?
The IUPAC name of 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid (CID 58923464) is 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid?
The canonical SMILES for 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid is CC(=O)N1CCCC1CNC(=O)Cn1c(-c2ccncc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid?
The InChIKey is OQUGSBSDCMFVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-19(34)32-15-5-8-23(32)17-31-26(35)18-33-25-16-22(29(36)37)9-10-24(25)27(20-6-3-2-4-7-20)28(33)21-11-13-30-14-12-21/h9-14,16,20,23H,2-8,15,17-18H2,1H3,(H,31,35)(H,36,37).
What are the key properties of 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid?
1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid has a molecular weight of 502.62 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-acetylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-3-cyclohexyl-2-pyridin-4-ylindole-6-carboxylic acid is sourced from PubChem (CID 58923464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).