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

C28H27N5O3 — CID 118196579

IUPAC4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1nnn(C)c1-c1ccnc2c3ccc(C(=O)O)cc3n(C(c3ccccc3)C3CCOCC3)c12
InChIInChI=1S/C28H27N5O3/c1-17-25(32(2)31-30-17)22-10-13-29-24-21-9-8-20(28(34)35)16-23(21)33(27(22)24)26(18-6-4-3-5-7-18)19-11-14-36-15-12-19/h3-10,13,16,19,26H,11-12,14-15H2,1-2H3,(H,34,35)
InChIKeyDARKNKIFMLZROR-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.01
Rot. Bonds5

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

4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid (PubChem CID 118196579) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
PubChem CID118196579
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
SMILESCc1nnn(C)c1-c1ccnc2c3ccc(C(=O)O)cc3n(C(c3ccccc3)C3CCOCC3)c12
InChIInChI=1S/C28H27N5O3/c1-17-25(32(2)31-30-17)22-10-13-29-24-21-9-8-20(28(34)35)16-23(21)33(27(22)24)26(18-6-4-3-5-7-18)19-11-14-36-15-12-19/h3-10,13,16,19,26H,11-12,14-15H2,1-2H3,(H,34,35)
InChIKeyDARKNKIFMLZROR-UHFFFAOYSA-N
XLogP5.01
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
methyl 4-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorooxan-4-yl)-phenylmethyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196532
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide
CID 122689875
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
CID 118196460
5-[oxan-4-yl(phenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole-7-carboxylic acid
CID 154501999
10-(3,5-dimethyltriazol-4-yl)-4-methyl-7-[oxan-4-yl(phenyl)methyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-5-carboxylic acid
CID 174225230
2-[2-chloro-3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 155182941
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
CID 118196434
3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 118196555
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
The IUPAC name of 4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid (CID 118196579) is 4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid.
What is the SMILES notation for 4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
The canonical SMILES for 4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid is Cc1nnn(C)c1-c1ccnc2c3ccc(C(=O)O)cc3n(C(c3ccccc3)C3CCOCC3)c12.
What is the InChIKey of 4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
The InChIKey is DARKNKIFMLZROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17-25(32(2)31-30-17)22-10-13-29-24-21-9-8-20(28(34)35)16-23(21)33(27(22)24)26(18-6-4-3-5-7-18)19-11-14-36-15-12-19/h3-10,13,16,19,26H,11-12,14-15H2,1-2H3,(H,34,35).
What are the key properties of 4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid?
4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid has a molecular weight of 481.56 g/mol, XLogP of 5.01, 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-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid is sourced from PubChem (CID 118196579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).