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

C30H30F2N4O2S — CID 122659465

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1ncn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C30H30F2N4O2S/c1-19-28(35(2)18-34-19)22-15-26-27(33-17-22)24-10-9-23(39(3,37)38)16-25(24)36(26)29(20-7-5-4-6-8-20)21-11-13-30(31,32)14-12-21/h4-10,15-18,21,29H,11-14H2,1-3H3
InChIKeyYSHUXYCESDFCKF-UHFFFAOYSA-N
MW548.66 g/mol
LogP6.72
Rot. Bonds5

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

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole (PubChem CID 122659465) has the molecular formula C30H30F2N4O2S and a molecular weight of 548.66 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
PubChem CID122659465
Molecular FormulaC30H30F2N4O2S
Molecular Weight548.66 g/mol
Exact Mass548.21
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
SMILESCc1ncn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C30H30F2N4O2S/c1-19-28(35(2)18-34-19)22-15-26-27(33-17-22)24-10-9-23(39(3,37)38)16-25(24)36(26)29(20-7-5-4-6-8-20)21-11-13-30(31,32)14-12-21/h4-10,15-18,21,29H,11-14H2,1-3H3
InChIKeyYSHUXYCESDFCKF-UHFFFAOYSA-N
XLogP6.72
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole (CID 122659465) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole is Cc1ncn(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-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is YSHUXYCESDFCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O2S/c1-19-28(35(2)18-34-19)22-15-26-27(33-17-22)24-10-9-23(39(3,37)38)16-25(24)36(26)29(20-7-5-4-6-8-20)21-11-13-30(31,32)14-12-21/h4-10,15-18,21,29H,11-14H2,1-3H3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 548.66 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 122659465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).