1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid

C16H20N2O2 — CID 65054375

IUPAC1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CN1CCCCC1C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11-13(12-6-2-3-7-14(12)17-11)10-18-9-5-4-8-15(18)16(19)20/h2-3,6-7,15,17H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyCVLKRFJAUXBTAU-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.92
Rot. Bonds3

About 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid

1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 65054375) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid
PubChem CID65054375
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CN1CCCCC1C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11-13(12-6-2-3-7-14(12)17-11)10-18-9-5-4-8-15(18)16(19)20/h2-3,6-7,15,17H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyCVLKRFJAUXBTAU-UHFFFAOYSA-N
XLogP2.92
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
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-methyl-1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxylic acid
CID 106745309
1-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 65066079
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584
(2R)-1-(2-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922406
1-[(2,6-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 65054001
1-(cyclopropanecarbonyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 118776913
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid
CID 65069474
1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 920121
4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid
CID 65054581
1-(1-benzofuran-3-ylmethyl)piperidine-2-carboxylic acid
CID 80702544
(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 86310024

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid (CID 65054375) is 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid is Cc1[nH]c2ccccc2c1CN1CCCCC1C(=O)O.
What is the InChIKey of 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is CVLKRFJAUXBTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-13(12-6-2-3-7-14(12)17-11)10-18-9-5-4-8-15(18)16(19)20/h2-3,6-7,15,17H,4-5,8-10H2,1H3,(H,19,20).
What are the key properties of 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid?
1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 65054375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).