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

C28H29N5O3S — CID 118196609

IUPAC3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H29N5O3S/c1-18-27(32(2)31-30-18)21-15-25-26(29-17-21)23-10-9-22(37(3,34)35)16-24(23)33(25)28(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3
InChIKeySIOYBAYINDLDHP-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.71
Rot. Bonds5

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

3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 118196609) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID118196609
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H29N5O3S/c1-18-27(32(2)31-30-18)21-15-25-26(29-17-21)23-10-9-22(37(3,34)35)16-24(23)33(25)28(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3
InChIKeySIOYBAYINDLDHP-UHFFFAOYSA-N
XLogP4.71
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.71
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-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 118196609) is 3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-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-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is SIOYBAYINDLDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-18-27(32(2)31-30-18)21-15-25-26(29-17-21)23-10-9-22(37(3,34)35)16-24(23)33(25)28(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 515.64 g/mol, XLogP of 4.71, 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-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 118196609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).