1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid

C21H22N2O3 — CID 11792145

IUPAC1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)NCCc3c2[nH]c2ccc(C)cc32)cc1
InChIInChI=1S/C21H22N2O3/c1-13-3-8-18-17(11-13)16-9-10-22-21(20(24)25,19(16)23-18)12-14-4-6-15(26-2)7-5-14/h3-8,11,22-23H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyWTFXNVSUYOWXJA-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.15
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid

1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 11792145) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
PubChem CID11792145
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)NCCc3c2[nH]c2ccc(C)cc32)cc1
InChIInChI=1S/C21H22N2O3/c1-13-3-8-18-17(11-13)16-9-10-22-21(20(24)25,19(16)23-18)12-14-4-6-15(26-2)7-5-14/h3-8,11,22-23H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyWTFXNVSUYOWXJA-UHFFFAOYSA-N
XLogP3.15
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid with MolForge

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Related Compounds

6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 10623199
1,6-dimethyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 154199556
6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride
CID 2752386
5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 10812255
6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]
CID 17339270
6-methoxy-1-methyl-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
CID 84742547
1-(2-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 171976095
1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 18702241
(2-ethylpyrazol-3-yl)-(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 110197644
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
1-ethenyl-6-methoxy-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole;prop-1-en-2-ylphosphane
CID 168879430

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (CID 11792145) is 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is COc1ccc(CC2(C(=O)O)NCCc3c2[nH]c2ccc(C)cc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is WTFXNVSUYOWXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-3-8-18-17(11-13)16-9-10-22-21(20(24)25,19(16)23-18)12-14-4-6-15(26-2)7-5-14/h3-8,11,22-23H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 11792145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).