1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid

C16H20N2O2 — CID 117173514

IUPAC1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid
SMILESCn1c(CN2CCCCC2)cc2c(C(=O)O)cccc21
InChIInChI=1S/C16H20N2O2/c1-17-12(11-18-8-3-2-4-9-18)10-14-13(16(19)20)6-5-7-15(14)17/h5-7,10H,2-4,8-9,11H2,1H3,(H,19,20)
InChIKeyMOAHEBYZTZOLOF-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.86
Rot. Bonds3

About 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid

1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid (PubChem CID 117173514) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid
PubChem CID117173514
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid
SMILESCn1c(CN2CCCCC2)cc2c(C(=O)O)cccc21
InChIInChI=1S/C16H20N2O2/c1-17-12(11-18-8-3-2-4-9-18)10-14-13(16(19)20)6-5-7-15(14)17/h5-7,10H,2-4,8-9,11H2,1H3,(H,19,20)
InChIKeyMOAHEBYZTZOLOF-UHFFFAOYSA-N
XLogP2.86
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-2-(pyrrolidin-1-ylmethyl)indole-4-carboxylic acid
CID 117174090
1-methyl-2-(piperidin-1-ylmethyl)indol-4-amine
CID 117173126
2-(azepan-1-ylmethyl)-1-methylindole-5-carboxylic acid
CID 117176936
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
CID 117180384
3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
CID 117171543
2-[(2-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117173539
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
4-[(1-methylindol-2-yl)methyl]piperazine-1-carboxylic acid
CID 142781838
1-methyl-2-[(2R)-2-methylpyrrolidin-2-yl]indole-4-carboxylic acid
CID 137407467
2-(azepan-1-ylmethyl)-1,5-dimethylindole
CID 117185359
1-propan-2-yl-2-(sulfanylmethyl)indole-4-carboxylic acid
CID 117174139
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid?
The IUPAC name of 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid (CID 117173514) is 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid?
The canonical SMILES for 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid is Cn1c(CN2CCCCC2)cc2c(C(=O)O)cccc21.
What is the InChIKey of 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid?
The InChIKey is MOAHEBYZTZOLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-17-12(11-18-8-3-2-4-9-18)10-14-13(16(19)20)6-5-7-15(14)17/h5-7,10H,2-4,8-9,11H2,1H3,(H,19,20).
What are the key properties of 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid?
1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid is sourced from PubChem (CID 117173514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).