5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole

C29H29F2N5O2S — CID 118196819

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H29F2N5O2S/c1-18-27(35(2)34-33-18)21-15-25-26(32-17-21)23-10-9-22(39(3,37)38)16-24(23)36(25)28(19-7-5-4-6-8-19)20-11-13-29(30,31)14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3
InChIKeyXCMWFOSWKPQQQT-UHFFFAOYSA-N
MW549.65 g/mol
LogP6.11
Rot. Bonds5

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 118196819) has the molecular formula C29H29F2N5O2S and a molecular weight of 549.65 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
PubChem CID118196819
Molecular FormulaC29H29F2N5O2S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H29F2N5O2S/c1-18-27(35(2)34-33-18)21-15-25-26(32-17-21)23-10-9-22(39(3,37)38)16-24(23)36(25)28(19-7-5-4-6-8-19)20-11-13-29(30,31)14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3
InChIKeyXCMWFOSWKPQQQT-UHFFFAOYSA-N
XLogP6.11
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole (CID 118196819) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is XCMWFOSWKPQQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2S/c1-18-27(35(2)34-33-18)21-15-25-26(32-17-21)23-10-9-22(39(3,37)38)16-24(23)36(25)28(19-7-5-4-6-8-19)20-11-13-29(30,31)14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 549.65 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 118196819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).