2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H35N5O3 — CID 118196474

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCOc1cc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2cc1C(C)(C)O
InChIInChI=1S/C31H35N5O3/c1-19-29(35(4)34-33-19)22-15-26-28(32-18-22)23-16-27(38-5)24(31(2,3)37)17-25(23)36(26)30(20-9-7-6-8-10-20)21-11-13-39-14-12-21/h6-10,15-18,21,30,37H,11-14H2,1-5H3
InChIKeyUIPXOWRIGWYKQR-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.55
Rot. Bonds6

About 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196474) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID118196474
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCOc1cc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2cc1C(C)(C)O
InChIInChI=1S/C31H35N5O3/c1-19-29(35(4)34-33-19)22-15-26-28(32-18-22)23-16-27(38-5)24(31(2,3)37)17-25(23)36(26)30(20-9-7-6-8-10-20)21-11-13-39-14-12-21/h6-10,15-18,21,30,37H,11-14H2,1-5H3
InChIKeyUIPXOWRIGWYKQR-UHFFFAOYSA-N
XLogP5.55
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196474) is 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is COc1cc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2cc1C(C)(C)O.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is UIPXOWRIGWYKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-19-29(35(4)34-33-19)22-15-26-28(32-18-22)23-16-27(38-5)24(31(2,3)37)17-25(23)36(26)30(20-9-7-6-8-10-20)21-11-13-39-14-12-21/h6-10,15-18,21,30,37H,11-14H2,1-5H3.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 525.65 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-8-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).