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

C31H32N8O — CID 138374945

IUPAC3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32N8O/c1-19-29(37(3)35-33-19)23-10-11-25-26(16-23)39(31(21-8-6-5-7-9-21)22-12-14-40-15-13-22)27-17-24(18-32-28(25)27)30-20(2)34-36-38(30)4/h5-11,16-18,22,31H,12-15H2,1-4H3
InChIKeyCUTOGOJPZDDMJF-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.41
Rot. Bonds5

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

3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 138374945) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID138374945
Molecular FormulaC31H32N8O
Molecular Weight532.65 g/mol
Exact Mass532.27
IUPAC Name3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32N8O/c1-19-29(37(3)35-33-19)23-10-11-25-26(16-23)39(31(21-8-6-5-7-9-21)22-12-14-40-15-13-22)27-17-24(18-32-28(25)27)30-20(2)34-36-38(30)4/h5-11,16-18,22,31H,12-15H2,1-4H3
InChIKeyCUTOGOJPZDDMJF-UHFFFAOYSA-N
XLogP5.41
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 138374945) is 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is CUTOGOJPZDDMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O/c1-19-29(37(3)35-33-19)23-10-11-25-26(16-23)39(31(21-8-6-5-7-9-21)22-12-14-40-15-13-22)27-17-24(18-32-28(25)27)30-20(2)34-36-38(30)4/h5-11,16-18,22,31H,12-15H2,1-4H3.
What are the key properties of 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 532.65 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 138374945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).