6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid

C25H24N2O2 — CID 11794443

IUPAC6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid
SMILESCc1ccc2c(c1)c1c(n2C)C(Cc2cccc3ccccc23)(C(=O)O)NCC1
InChIInChI=1S/C25H24N2O2/c1-16-10-11-22-21(14-16)20-12-13-26-25(24(28)29,23(20)27(22)2)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-11,14,26H,12-13,15H2,1-2H3,(H,28,29)
InChIKeyZKENMESEKBRHJE-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.31
Rot. Bonds3

About 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid

6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 11794443) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid
PubChem CID11794443
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid
SMILESCc1ccc2c(c1)c1c(n2C)C(Cc2cccc3ccccc23)(C(=O)O)NCC1
InChIInChI=1S/C25H24N2O2/c1-16-10-11-22-21(14-16)20-12-13-26-25(24(28)29,23(20)27(22)2)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-11,14,26H,12-13,15H2,1-2H3,(H,28,29)
InChIKeyZKENMESEKBRHJE-UHFFFAOYSA-N
XLogP4.31
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid (CID 11794443) is 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid is Cc1ccc2c(c1)c1c(n2C)C(Cc2cccc3ccccc23)(C(=O)O)NCC1.
What is the InChIKey of 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is ZKENMESEKBRHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-16-10-11-22-21(14-16)20-12-13-26-25(24(28)29,23(20)27(22)2)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-11,14,26H,12-13,15H2,1-2H3,(H,28,29).
What are the key properties of 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid?
6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-pyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 11794443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).