4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole

C30H29F2N3O3S — CID 118196371

IUPAC4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C30H29F2N3O3S/c1-18-27(19(2)38-34-18)22-15-26-28(33-17-22)24-10-9-23(39(3,36)37)16-25(24)35(26)29(20-7-5-4-6-8-20)21-11-13-30(31,32)14-12-21/h4-10,15-17,21,29H,11-14H2,1-3H3
InChIKeyFTARHANWLUGTIV-UHFFFAOYSA-N
MW549.64 g/mol
LogP7.28
Rot. Bonds5

About 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole

4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118196371) has the molecular formula C30H29F2N3O3S and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118196371
Molecular FormulaC30H29F2N3O3S
Molecular Weight549.64 g/mol
Exact Mass549.19
IUPAC Name4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C30H29F2N3O3S/c1-18-27(19(2)38-34-18)22-15-26-28(33-17-22)24-10-9-23(39(3,36)37)16-25(24)35(26)29(20-7-5-4-6-8-20)21-11-13-30(31,32)14-12-21/h4-10,15-17,21,29H,11-14H2,1-3H3
InChIKeyFTARHANWLUGTIV-UHFFFAOYSA-N
XLogP7.28
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US9725449, Example 48
CID 122686479
US9725449, Example 49
CID 122686579
4-[1-[(4,4-Difluorocyclohexyl)methyl]-3-iodo-pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 90426571
4-[1-(Benzenesulfonyl)-3-(3-fluoroprop-1-ynyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 90448899
4-[1-Cyclopentylsulfonyl-3-(3-fluoroprop-1-ynyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628305
4-[3-[1-(Difluoromethyl) pyrazol-4-yl]-1-(2-fluorophenyl)sulfonyl-pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628342
4-[1-(2-Fluorophenyl) sulfonylpyrrolo[3,2-b] pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628410
4-[1-(Benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628479
4-[1-(Benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628562
4-[1-[(4,4-Difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059878
4-{5-[(S)-(2-Fluorophenyl)(oxan-4-yl)methyl]-6-methanesulfonyl-9-methoxy-5H-pyrido[3,2-b]indol-3-yl}-3,5-dimethyl-1,2-oxazole
CID 118196351
4-{5-[(S)-(4-Fluorophenyl)(oxan-4-yl)methyl]-7-methanesulfonyl-5H-pyrido[3,2-b]indol-3-yl}-3,5-dimethyl-1,2-oxazole
CID 118196399

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole (CID 118196371) is 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is FTARHANWLUGTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O3S/c1-18-27(19(2)38-34-18)22-15-26-28(33-17-22)24-10-9-23(39(3,36)37)16-25(24)35(26)29(20-7-5-4-6-8-20)21-11-13-30(31,32)14-12-21/h4-10,15-17,21,29H,11-14H2,1-3H3.
What are the key properties of 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 549.64 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118196371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).