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

C31H30F2N2O3S — CID 122659464

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1coc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H30F2N2O3S/c1-19-18-38-20(2)28(19)23-15-27-29(34-17-23)25-10-9-24(39(3,36)37)16-26(25)35(27)30(21-7-5-4-6-8-21)22-11-13-31(32,33)14-12-22/h4-10,15-18,22,30H,11-14H2,1-3H3
InChIKeyJJYHOFKFQHQADQ-UHFFFAOYSA-N
MW548.66 g/mol
LogP7.88
Rot. Bonds5

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

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 122659464) has the molecular formula C31H30F2N2O3S and a molecular weight of 548.66 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole
PubChem CID122659464
Molecular FormulaC31H30F2N2O3S
Molecular Weight548.66 g/mol
Exact Mass548.19
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1coc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H30F2N2O3S/c1-19-18-38-20(2)28(19)23-15-27-29(34-17-23)25-10-9-24(39(3,36)37)16-26(25)35(27)30(21-7-5-4-6-8-21)22-11-13-31(32,33)14-12-22/h4-10,15-18,22,30H,11-14H2,1-3H3
InChIKeyJJYHOFKFQHQADQ-UHFFFAOYSA-N
XLogP7.88
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(1,4-dimethylpyrazol-5-yl)-7-methylsulfonylpyrido[3,2-b]indole
CID 122675778
1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol
CID 158244854
3-bromo-5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonylpyrido[3,2-b]indole
CID 118196533
[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
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole
CID 122689899
2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201198
2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 158541235
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
CID 159357486
13-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686361
2-[5-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 157356189
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 121412184
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118201197

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole (CID 122659464) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole is Cc1coc(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-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is JJYHOFKFQHQADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2O3S/c1-19-18-38-20(2)28(19)23-15-27-29(34-17-23)25-10-9-24(39(3,36)37)16-26(25)35(27)30(21-7-5-4-6-8-21)22-11-13-31(32,33)14-12-22/h4-10,15-18,22,30H,11-14H2,1-3H3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 548.66 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(2,4-dimethylfuran-3-yl)-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 122659464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).