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

C21H22N2O2 — CID 69281320

IUPAC5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCc1ccc(CN2CCc3c(c4cc(C(=O)O)ccc4n3C)C2)cc1
InChIInChI=1S/C21H22N2O2/c1-14-3-5-15(6-4-14)12-23-10-9-20-18(13-23)17-11-16(21(24)25)7-8-19(17)22(20)2/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,25)
InChIKeyFHMADWDBPCORMU-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.74
Rot. Bonds3

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

5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 69281320) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID69281320
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCc1ccc(CN2CCc3c(c4cc(C(=O)O)ccc4n3C)C2)cc1
InChIInChI=1S/C21H22N2O2/c1-14-3-5-15(6-4-14)12-23-10-9-20-18(13-23)17-11-16(21(24)25)7-8-19(17)22(20)2/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,25)
InChIKeyFHMADWDBPCORMU-UHFFFAOYSA-N
XLogP3.74
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (CID 69281320) is 5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is Cc1ccc(CN2CCc3c(c4cc(C(=O)O)ccc4n3C)C2)cc1.
What is the InChIKey of 5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is FHMADWDBPCORMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-3-5-15(6-4-14)12-23-10-9-20-18(13-23)17-11-16(21(24)25)7-8-19(17)22(20)2/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,25).
What are the key properties of 5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 69281320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).