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

C28H26FN5O3 — CID 118196601

IUPAC4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1nnn(C)c1-c1ccnc2c3ccc(C(=O)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c12
InChIInChI=1S/C28H26FN5O3/c1-16-25(33(2)32-31-16)22-9-12-30-24-21-8-5-19(28(35)36)15-23(21)34(27(22)24)26(18-10-13-37-14-11-18)17-3-6-20(29)7-4-17/h3-9,12,15,18,26H,10-11,13-14H2,1-2H3,(H,35,36)
InChIKeyPTBKLDGEBXDXGV-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.15
Rot. Bonds5

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

4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid (PubChem CID 118196601) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
PubChem CID118196601
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1nnn(C)c1-c1ccnc2c3ccc(C(=O)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c12
InChIInChI=1S/C28H26FN5O3/c1-16-25(33(2)32-31-16)22-9-12-30-24-21-8-5-19(28(35)36)15-23(21)34(27(22)24)26(18-10-13-37-14-11-18)17-3-6-20(29)7-4-17/h3-9,12,15,18,26H,10-11,13-14H2,1-2H3,(H,35,36)
InChIKeyPTBKLDGEBXDXGV-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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
The IUPAC name of 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid (CID 118196601) is 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid.
What is the SMILES notation for 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
The canonical SMILES for 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid is Cc1nnn(C)c1-c1ccnc2c3ccc(C(=O)O)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c12.
What is the InChIKey of 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
The InChIKey is PTBKLDGEBXDXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-16-25(33(2)32-31-16)22-9-12-30-24-21-8-5-19(28(35)36)15-23(21)34(27(22)24)26(18-10-13-37-14-11-18)17-3-6-20(29)7-4-17/h3-9,12,15,18,26H,10-11,13-14H2,1-2H3,(H,35,36).
What are the key properties of 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-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 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylic acid is sourced from PubChem (CID 118196601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).