5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid

C24H28N2O5 — CID 10812255

IUPAC5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)NCCc3c2[nH]c2cc(C)cc(C)c32)c(OC)c1OC
InChIInChI=1S/C24H28N2O5/c1-13-10-14(2)19-16-8-9-25-24(23(27)28,22(16)26-17(19)11-13)12-15-6-7-18(29-3)21(31-5)20(15)30-4/h6-7,10-11,25-26H,8-9,12H2,1-5H3,(H,27,28)
InChIKeyNMMNWFAJRGAAPI-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.48
Rot. Bonds6

About 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid

5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 10812255) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
PubChem CID10812255
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)NCCc3c2[nH]c2cc(C)cc(C)c32)c(OC)c1OC
InChIInChI=1S/C24H28N2O5/c1-13-10-14(2)19-16-8-9-25-24(23(27)28,22(16)26-17(19)11-13)12-15-6-7-18(29-3)21(31-5)20(15)30-4/h6-7,10-11,25-26H,8-9,12H2,1-5H3,(H,27,28)
InChIKeyNMMNWFAJRGAAPI-UHFFFAOYSA-N
XLogP3.48
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid with MolForge

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Related Compounds

1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 11792145
6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 10623199
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid
CID 4234717
1-[(2,3,4-trimethoxyphenyl)methyl]cyclopropan-1-ol
CID 117349180
2-[4,6-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3967838
1-phenyl-2-(2,3,4-trimethoxyphenyl)ethanone
CID 10108046
N,4-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 17399115
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 18702241
(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CID 7055190
2-[2-(5-fluoro-2-methoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4009632
5,8-dimethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 82495738

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (CID 10812255) is 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is COc1ccc(CC2(C(=O)O)NCCc3c2[nH]c2cc(C)cc(C)c32)c(OC)c1OC.
What is the InChIKey of 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is NMMNWFAJRGAAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-13-10-14(2)19-16-8-9-25-24(23(27)28,22(16)26-17(19)11-13)12-15-6-7-18(29-3)21(31-5)20(15)30-4/h6-7,10-11,25-26H,8-9,12H2,1-5H3,(H,27,28).
What are the key properties of 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 10812255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).