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

C21H21BrN2O4 — CID 10623199

IUPAC6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)NCCc3c2[nH]c2ccc(Br)cc32)cc1OC
InChIInChI=1S/C21H21BrN2O4/c1-27-17-6-3-12(9-18(17)28-2)11-21(20(25)26)19-14(7-8-23-21)15-10-13(22)4-5-16(15)24-19/h3-6,9-10,23-24H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyDRADXSNHZHEVMO-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.62
Rot. Bonds5

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

6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 10623199) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
PubChem CID10623199
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)NCCc3c2[nH]c2ccc(Br)cc32)cc1OC
InChIInChI=1S/C21H21BrN2O4/c1-27-17-6-3-12(9-18(17)28-2)11-21(20(25)26)19-14(7-8-23-21)15-10-13(22)4-5-16(15)24-19/h3-6,9-10,23-24H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyDRADXSNHZHEVMO-UHFFFAOYSA-N
XLogP3.62
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 11792145
5,7-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 10812255
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
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
1,6-dimethyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 154199556
(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CID 7055190
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
6-bromo-1-(5-tert-butyl-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3973874
6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride
CID 2752386
(1S,2'S,6'R)-2'-(3,4-dimethoxyphenyl)-6'-(4-fluorophenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-6-ol
CID 132504121

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (CID 10623199) is 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is COc1ccc(CC2(C(=O)O)NCCc3c2[nH]c2ccc(Br)cc32)cc1OC.
What is the InChIKey of 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is DRADXSNHZHEVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-27-17-6-3-12(9-18(17)28-2)11-21(20(25)26)19-14(7-8-23-21)15-10-13(22)4-5-16(15)24-19/h3-6,9-10,23-24H,7-8,11H2,1-2H3,(H,25,26).
What are the key properties of 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 445.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 10623199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).