8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid

C21H22N2O2 — CID 70843060

IUPAC8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C21H22N2O2/c1-15-7-8-19-17(13-15)18-14-22(21(24)25)11-10-20(18)23(19)12-9-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,24,25)
InChIKeyOUKOINOPLBYZQQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.23
Rot. Bonds3

About 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid

8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid (PubChem CID 70843060) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
PubChem CID70843060
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C21H22N2O2/c1-15-7-8-19-17(13-15)18-14-22(21(24)25)11-10-20(18)23(19)12-9-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,24,25)
InChIKeyOUKOINOPLBYZQQ-UHFFFAOYSA-N
XLogP4.23
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
The IUPAC name of 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid (CID 70843060) is 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid.
What is the SMILES notation for 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
The canonical SMILES for 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid is Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C(=O)O)C1.
What is the InChIKey of 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
The InChIKey is OUKOINOPLBYZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-7-8-19-17(13-15)18-14-22(21(24)25)11-10-20(18)23(19)12-9-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,24,25).
What are the key properties of 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid is sourced from PubChem (CID 70843060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).