4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid

C17H22N2O2 — CID 65054581

IUPAC4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22N2O2/c1-11-15(14-4-2-3-5-16(14)19-11)10-18-13-8-6-12(7-9-13)17(20)21/h2-5,12-13,18-19H,6-10H2,1H3,(H,20,21)
InChIKeyROBRGEJUZMDFDY-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.21
Rot. Bonds4

About 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 65054581) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID65054581
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22N2O2/c1-11-15(14-4-2-3-5-16(14)19-11)10-18-13-8-6-12(7-9-13)17(20)21/h2-5,12-13,18-19H,6-10H2,1H3,(H,20,21)
InChIKeyROBRGEJUZMDFDY-UHFFFAOYSA-N
XLogP3.21
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-N-[(2-methyl-1H-indol-3-yl)methyl]acetamide
CID 115158454
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 86925978
1-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 65066079
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
CID 156746164
2-methyl-1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxylic acid
CID 106745309
1-acetyl-N-[(2-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxamide
CID 110794090
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132
phenyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782331
1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid
CID 65054375
4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509713
4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid (CID 65054581) is 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid is Cc1[nH]c2ccccc2c1CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ROBRGEJUZMDFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-15(14-4-2-3-5-16(14)19-11)10-18-13-8-6-12(7-9-13)17(20)21/h2-5,12-13,18-19H,6-10H2,1H3,(H,20,21).
What are the key properties of 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65054581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).