1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid

C16H20N2O2 — CID 151062771

IUPAC1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(C)c2c(C3CCNCC3)cccc12
InChIInChI=1S/C16H20N2O2/c1-10-12-4-3-5-13(11-6-8-17-9-7-11)15(12)18(2)14(10)16(19)20/h3-5,11,17H,6-9H2,1-2H3,(H,19,20)
InChIKeyMGNCRSGGDAHRSC-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.65
Rot. Bonds2

About 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid

1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid (PubChem CID 151062771) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid
PubChem CID151062771
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(C)c2c(C3CCNCC3)cccc12
InChIInChI=1S/C16H20N2O2/c1-10-12-4-3-5-13(11-6-8-17-9-7-11)15(12)18(2)14(10)16(19)20/h3-5,11,17H,6-9H2,1-2H3,(H,19,20)
InChIKeyMGNCRSGGDAHRSC-UHFFFAOYSA-N
XLogP2.65
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid?
The IUPAC name of 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid (CID 151062771) is 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid is Cc1c(C(=O)O)n(C)c2c(C3CCNCC3)cccc12.
What is the InChIKey of 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid?
The InChIKey is MGNCRSGGDAHRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-12-4-3-5-13(11-6-8-17-9-7-11)15(12)18(2)14(10)16(19)20/h3-5,11,17H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid?
1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-piperidin-4-ylindole-2-carboxylic acid is sourced from PubChem (CID 151062771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).