9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid

C20H17ClN2O3 — CID 162660487

IUPAC9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1cccc2c1c1c(n2Cc2ccc(Cl)cc2)C(C(=O)O)=NCC1
InChIInChI=1S/C20H17ClN2O3/c1-26-16-4-2-3-15-17(16)14-9-10-22-18(20(24)25)19(14)23(15)11-12-5-7-13(21)8-6-12/h2-8H,9-11H2,1H3,(H,24,25)
InChIKeyARHMVMKIRPRSJS-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.78
Rot. Bonds4

About 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid

9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 162660487) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid
PubChem CID162660487
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1cccc2c1c1c(n2Cc2ccc(Cl)cc2)C(C(=O)O)=NCC1
InChIInChI=1S/C20H17ClN2O3/c1-26-16-4-2-3-15-17(16)14-9-10-22-18(20(24)25)19(14)23(15)11-12-5-7-13(21)8-6-12/h2-8H,9-11H2,1H3,(H,24,25)
InChIKeyARHMVMKIRPRSJS-UHFFFAOYSA-N
XLogP3.78
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid (CID 162660487) is 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid is COc1cccc2c1c1c(n2Cc2ccc(Cl)cc2)C(C(=O)O)=NCC1.
What is the InChIKey of 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is ARHMVMKIRPRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-26-16-4-2-3-15-17(16)14-9-10-22-18(20(24)25)19(14)23(15)11-12-5-7-13(21)8-6-12/h2-8H,9-11H2,1H3,(H,24,25).
What are the key properties of 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid?
9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 368.82 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 162660487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).