1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C24H20BrN3O3 — CID 58171187

IUPAC1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)C(c2cc(OCc3ccccn3)ccc2Br)N1
InChIInChI=1S/C24H20BrN3O3/c25-19-9-8-15(31-13-14-5-3-4-10-26-14)11-18(19)23-22-17(12-21(28-23)24(29)30)16-6-1-2-7-20(16)27-22/h1-11,21,23,27-28H,12-13H2,(H,29,30)
InChIKeyLYTCCMQIGJXOIN-UHFFFAOYSA-N
MW478.35 g/mol
LogP4.59
Rot. Bonds5

About 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 58171187) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID58171187
Molecular FormulaC24H20BrN3O3
Molecular Weight478.35 g/mol
Exact Mass477.07
IUPAC Name1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)C(c2cc(OCc3ccccn3)ccc2Br)N1
InChIInChI=1S/C24H20BrN3O3/c25-19-9-8-15(31-13-14-5-3-4-10-26-14)11-18(19)23-22-17(12-21(28-23)24(29)30)16-6-1-2-7-20(16)27-22/h1-11,21,23,27-28H,12-13H2,(H,29,30)
InChIKeyLYTCCMQIGJXOIN-UHFFFAOYSA-N
XLogP4.59
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-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

(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3599778
(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655
1-(3-methyl-4-pyridinyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4037578
(1S,3S)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 1070592
(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987146
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 811568
methyl 1-(2-bromo-4,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3560611
1-(4-tert-butyl-2,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4273285

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 58171187) is 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)C1Cc2c([nH]c3ccccc23)C(c2cc(OCc3ccccn3)ccc2Br)N1.
What is the InChIKey of 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is LYTCCMQIGJXOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c25-19-9-8-15(31-13-14-5-3-4-10-26-14)11-18(19)23-22-17(12-21(28-23)24(29)30)16-6-1-2-7-20(16)27-22/h1-11,21,23,27-28H,12-13H2,(H,29,30).
What are the key properties of 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 478.35 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(pyridin-2-ylmethoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 58171187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).