7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid

C28H26FN5O3 — CID 122688376

IUPAC7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(=O)O)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H26FN5O3/c1-16-26(33(2)32-31-16)18-7-8-21-23(13-18)34(24-14-19(28(35)36)15-30-25(21)24)27(17-9-11-37-12-10-17)20-5-3-4-6-22(20)29/h3-8,13-15,17,27H,9-12H2,1-2H3,(H,35,36)
InChIKeyQDUXNIVOERVOLP-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.15
Rot. Bonds5

About 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid

7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid (PubChem CID 122688376) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
PubChem CID122688376
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(=O)O)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H26FN5O3/c1-16-26(33(2)32-31-16)18-7-8-21-23(13-18)34(24-14-19(28(35)36)15-30-25(21)24)27(17-9-11-37-12-10-17)20-5-3-4-6-22(20)29/h3-8,13-15,17,27H,9-12H2,1-2H3,(H,35,36)
InChIKeyQDUXNIVOERVOLP-UHFFFAOYSA-N
XLogP5.15
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-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

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid?
The IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid (CID 122688376) is 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid.
What is the SMILES notation for 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid?
The canonical SMILES for 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid is Cc1nnn(C)c1-c1ccc2c3ncc(C(=O)O)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid?
The InChIKey is QDUXNIVOERVOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-16-26(33(2)32-31-16)18-7-8-21-23(13-18)34(24-14-19(28(35)36)15-30-25(21)24)27(17-9-11-37-12-10-17)20-5-3-4-6-22(20)29/h3-8,13-15,17,27H,9-12H2,1-2H3,(H,35,36).
What are the key properties of 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid?
7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid is sourced from PubChem (CID 122688376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).