3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid

C29H28FN5O4 — CID 118196522

IUPAC3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid
SMILESCOc1cc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2cc1C(=O)O
InChIInChI=1S/C29H28FN5O4/c1-16-27(34(2)33-32-16)19-12-24-26(31-15-19)21-14-25(38-3)22(29(36)37)13-23(21)35(24)28(18-8-10-39-11-9-18)17-4-6-20(30)7-5-17/h4-7,12-15,18,28H,8-11H2,1-3H3,(H,36,37)
InChIKeyQZXWOQUUDMGORM-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.16
Rot. Bonds6

About 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid

3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid (PubChem CID 118196522) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid
PubChem CID118196522
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid
SMILESCOc1cc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2cc1C(=O)O
InChIInChI=1S/C29H28FN5O4/c1-16-27(34(2)33-32-16)19-12-24-26(31-15-19)21-14-25(38-3)22(29(36)37)13-23(21)35(24)28(18-8-10-39-11-9-18)17-4-6-20(30)7-5-17/h4-7,12-15,18,28H,8-11H2,1-3H3,(H,36,37)
InChIKeyQZXWOQUUDMGORM-UHFFFAOYSA-N
XLogP5.16
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid (CID 118196522) is 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid is COc1cc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccc(F)cc3)C3CCOCC3)c2cc1C(=O)O.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid?
The InChIKey is QZXWOQUUDMGORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-16-27(34(2)33-32-16)19-12-24-26(31-15-19)21-14-25(38-3)22(29(36)37)13-23(21)35(24)28(18-8-10-39-11-9-18)17-4-6-20(30)7-5-17/h4-7,12-15,18,28H,8-11H2,1-3H3,(H,36,37).
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid?
3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid has a molecular weight of 529.57 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid is sourced from PubChem (CID 118196522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).