4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C27H27N3O3 — CID 58306839

IUPAC4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc2ccccc2n1Cc1ccc2ccccc2n1
InChIInChI=1S/C27H27N3O3/c31-26(28-16-18-9-11-20(12-10-18)27(32)33)25-15-21-6-2-4-8-24(21)30(25)17-22-14-13-19-5-1-3-7-23(19)29-22/h1-8,13-15,18,20H,9-12,16-17H2,(H,28,31)(H,32,33)
InChIKeyBDTALJUQNJXMLZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.86
Rot. Bonds6

About 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58306839) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID58306839
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc2ccccc2n1Cc1ccc2ccccc2n1
InChIInChI=1S/C27H27N3O3/c31-26(28-16-18-9-11-20(12-10-18)27(32)33)25-15-21-6-2-4-8-24(21)30(25)17-22-14-13-19-5-1-3-7-23(19)29-22/h1-8,13-15,18,20H,9-12,16-17H2,(H,28,31)(H,32,33)
InChIKeyBDTALJUQNJXMLZ-UHFFFAOYSA-N
XLogP4.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 58306839) is 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1cc2ccccc2n1Cc1ccc2ccccc2n1.
What is the InChIKey of 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BDTALJUQNJXMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c31-26(28-16-18-9-11-20(12-10-18)27(32)33)25-15-21-6-2-4-8-24(21)30(25)17-22-14-13-19-5-1-3-7-23(19)29-22/h1-8,13-15,18,20H,9-12,16-17H2,(H,28,31)(H,32,33).
What are the key properties of 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 441.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58306839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).