3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide

C28H29N5O3S — CID 160731815

IUPAC3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide
SMILESCc1nnn(C)c1-c1cnc2c3cccc(C)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.O=S=O
InChIInChI=1S/C28H29N5O.O2S/c1-18-8-7-11-23-25-24(16-22(17-29-25)27-19(2)30-31-32(27)3)33(26(18)23)28(20-9-5-4-6-10-20)21-12-14-34-15-13-21;1-3-2/h4-11,16-17,21,28H,12-15H2,1-3H3;/t28-;/m1./s1
InChIKeyRULFKFOTIXDKCS-LNLSOMNWSA-N
MW515.64 g/mol
LogP4.95
Rot. Bonds4

About 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide

3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide (PubChem CID 160731815) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide
PubChem CID160731815
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide
SMILESCc1nnn(C)c1-c1cnc2c3cccc(C)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.O=S=O
InChIInChI=1S/C28H29N5O.O2S/c1-18-8-7-11-23-25-24(16-22(17-29-25)27-19(2)30-31-32(27)3)33(26(18)23)28(20-9-5-4-6-10-20)21-12-14-34-15-13-21;1-3-2/h4-11,16-17,21,28H,12-15H2,1-3H3;/t28-;/m1./s1
InChIKeyRULFKFOTIXDKCS-LNLSOMNWSA-N
XLogP4.95
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
5-bromo-10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[(S)-oxan-4-yl(phenyl)methyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 150924259
2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine
CID 118196386
3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
CID 155702253
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
[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)-5-[oxan-4-yl(phenyl)methyl]-7-prop-1-en-2-ylpyrido[3,2-b]indol-6-yl]methanol
CID 118201234
2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol
CID 123925781
10-chloro-5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686504
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide
CID 161023762

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide (CID 160731815) is 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide is Cc1nnn(C)c1-c1cnc2c3cccc(C)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.O=S=O.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide?
The InChIKey is RULFKFOTIXDKCS-LNLSOMNWSA-N. The full InChI is InChI=1S/C28H29N5O.O2S/c1-18-8-7-11-23-25-24(16-22(17-29-25)27-19(2)30-31-32(27)3)33(26(18)23)28(20-9-5-4-6-10-20)21-12-14-34-15-13-21;1-3-2/h4-11,16-17,21,28H,12-15H2,1-3H3;/t28-;/m1./s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide?
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide has a molecular weight of 515.64 g/mol, XLogP of 4.95, 4 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)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide is sourced from PubChem (CID 160731815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).