4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol

C32H37N5O2 — CID 118196360

IUPAC4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cc(CCC(C)(C)O)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H37N5O2/c1-21-30(36(4)35-34-21)25-19-28-29(33-20-25)26-18-22(12-15-32(2,3)38)10-11-27(26)37(28)31(23-8-6-5-7-9-23)24-13-16-39-17-14-24/h5-11,18-20,24,31,38H,12-17H2,1-4H3
InChIKeyTVNFEPORDCMDBS-UHFFFAOYSA-N
MW523.68 g/mol
LogP6.01
Rot. Bonds7

About 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol

4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol (PubChem CID 118196360) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol
PubChem CID118196360
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC Name4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cc(CCC(C)(C)O)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H37N5O2/c1-21-30(36(4)35-34-21)25-19-28-29(33-20-25)26-18-22(12-15-32(2,3)38)10-11-27(26)37(28)31(23-8-6-5-7-9-23)24-13-16-39-17-14-24/h5-11,18-20,24,31,38H,12-17H2,1-4H3
InChIKeyTVNFEPORDCMDBS-UHFFFAOYSA-N
XLogP6.01
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol (CID 118196360) is 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol is Cc1nnn(C)c1-c1cnc2c3cc(CCC(C)(C)O)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol?
The InChIKey is TVNFEPORDCMDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-21-30(36(4)35-34-21)25-19-28-29(33-20-25)26-18-22(12-15-32(2,3)38)10-11-27(26)37(28)31(23-8-6-5-7-9-23)24-13-16-39-17-14-24/h5-11,18-20,24,31,38H,12-17H2,1-4H3.
What are the key properties of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol?
4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol has a molecular weight of 523.68 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 118196360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).