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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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).