9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

C20H16N2O3 — CID 122187135

IUPAC9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccccc1Cn1c2ccccc2c2cc(C(=O)O)ncc21
InChIInChI=1S/C20H16N2O3/c1-25-19-9-5-2-6-13(19)12-22-17-8-4-3-7-14(17)15-10-16(20(23)24)21-11-18(15)22/h2-11H,12H2,1H3,(H,23,24)
InChIKeyCFDRABDCZPPRKA-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.94
Rot. Bonds4

About 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid

9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 122187135) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID122187135
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccccc1Cn1c2ccccc2c2cc(C(=O)O)ncc21
InChIInChI=1S/C20H16N2O3/c1-25-19-9-5-2-6-13(19)12-22-17-8-4-3-7-14(17)15-10-16(20(23)24)21-11-18(15)22/h2-11H,12H2,1H3,(H,23,24)
InChIKeyCFDRABDCZPPRKA-UHFFFAOYSA-N
XLogP3.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid (CID 122187135) is 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is COc1ccccc1Cn1c2ccccc2c2cc(C(=O)O)ncc21.
What is the InChIKey of 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is CFDRABDCZPPRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-25-19-9-5-2-6-13(19)12-22-17-8-4-3-7-14(17)15-10-16(20(23)24)21-11-18(15)22/h2-11H,12H2,1H3,(H,23,24).
What are the key properties of 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid?
9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 122187135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).