9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid

C21H18N2O4 — CID 127027466

IUPAC9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid
SMILESCOc1cc(Cn2c3ccccc3c3cc(C(=O)O)cnc32)cc(OC)c1
InChIInChI=1S/C21H18N2O4/c1-26-15-7-13(8-16(10-15)27-2)12-23-19-6-4-3-5-17(19)18-9-14(21(24)25)11-22-20(18)23/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyABWYKACYAZXABG-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.95
Rot. Bonds5

About 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid

9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid (PubChem CID 127027466) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid
PubChem CID127027466
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid
SMILESCOc1cc(Cn2c3ccccc3c3cc(C(=O)O)cnc32)cc(OC)c1
InChIInChI=1S/C21H18N2O4/c1-26-15-7-13(8-16(10-15)27-2)12-23-19-6-4-3-5-17(19)18-9-14(21(24)25)11-22-20(18)23/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyABWYKACYAZXABG-UHFFFAOYSA-N
XLogP3.95
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoate
CID 11669227
2-[1-[(4-Methoxyphenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11709353
(2-hydroxy-5-methoxyphenyl)-(9H-pyrido[2,3-b]indol-3-yl)methanone
CID 91824809
N-[2-[[3-(3,5-dimethoxybenzoyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
CID 146271566
(R)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561770
(S)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561816
6-Acetyl-9-(3,4,5-trimethoxybenzyl)-9h-pyrido [2,3-b]indole
CID 46941176
Methyl 3-[(4-methoxy-2-methylphenyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 53299377
[9-[(3,5-Dimethoxyphenyl)methyl]pyrido[2,3-b]indol-3-yl]methanol
CID 127026625
[9-[(3,4,5-Trimethoxyphenyl)methyl]pyrido[2,3-b]indol-3-yl]methanol
CID 127026626
Methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026905
Methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026906

Frequently Asked Questions

What is the IUPAC name of 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid?
The IUPAC name of 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid (CID 127027466) is 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid.
What is the SMILES notation for 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid?
The canonical SMILES for 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid is COc1cc(Cn2c3ccccc3c3cc(C(=O)O)cnc32)cc(OC)c1.
What is the InChIKey of 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid?
The InChIKey is ABWYKACYAZXABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-26-15-7-13(8-16(10-15)27-2)12-23-19-6-4-3-5-17(19)18-9-14(21(24)25)11-22-20(18)23/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid?
9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid is sourced from PubChem (CID 127027466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).