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

C31H31N7O — CID 122689856

IUPAC3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4ccnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H31N7O/c1-20-30(37(3)35-34-20)24-18-28-29(32-19-24)25-10-9-23(26-11-14-33-36(26)2)17-27(25)38(28)31(21-7-5-4-6-8-21)22-12-15-39-16-13-22/h4-11,14,17-19,22,31H,12-13,15-16H2,1-3H3
InChIKeyWFJBZLUSRUIVJJ-UHFFFAOYSA-N
MW517.64 g/mol
LogP5.71
Rot. Bonds5

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

3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 122689856) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID122689856
Molecular FormulaC31H31N7O
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4ccnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H31N7O/c1-20-30(37(3)35-34-20)24-18-28-29(32-19-24)25-10-9-23(26-11-14-33-36(26)2)17-27(25)38(28)31(21-7-5-4-6-8-21)22-12-15-39-16-13-22/h4-11,14,17-19,22,31H,12-13,15-16H2,1-3H3
InChIKeyWFJBZLUSRUIVJJ-UHFFFAOYSA-N
XLogP5.71
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 122689856) is 3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(-c4ccnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is WFJBZLUSRUIVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O/c1-20-30(37(3)35-34-20)24-18-28-29(32-19-24)25-10-9-23(26-11-14-33-36(26)2)17-27(25)38(28)31(21-7-5-4-6-8-21)22-12-15-39-16-13-22/h4-11,14,17-19,22,31H,12-13,15-16H2,1-3H3.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 517.64 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-7-(2-methylpyrazol-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 122689856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).