1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide

C29H30FN3O3S — CID 140575098

IUPAC1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@H](c1ccc(F)cc1)C1(C(N)=O)CCC(NS(=O)(=O)c2ccc3cc(-c4ccccc4)[nH]c3c2)CC1
InChIInChI=1S/C29H30FN3O3S/c1-19(20-7-10-23(30)11-8-20)29(28(31)34)15-13-24(14-16-29)33-37(35,36)25-12-9-22-17-26(32-27(22)18-25)21-5-3-2-4-6-21/h2-12,17-19,24,32-33H,13-16H2,1H3,(H2,31,34)/t19-,24?,29?/m1/s1
InChIKeyKKRIUVDRVWNYIS-HMUJZVHBSA-N
MW519.64 g/mol
LogP5.47
Rot. Bonds7

About 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide

1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 140575098) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide
PubChem CID140575098
Molecular FormulaC29H30FN3O3S
Molecular Weight519.64 g/mol
Exact Mass519.20
IUPAC Name1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@H](c1ccc(F)cc1)C1(C(N)=O)CCC(NS(=O)(=O)c2ccc3cc(-c4ccccc4)[nH]c3c2)CC1
InChIInChI=1S/C29H30FN3O3S/c1-19(20-7-10-23(30)11-8-20)29(28(31)34)15-13-24(14-16-29)33-37(35,36)25-12-9-22-17-26(32-27(22)18-25)21-5-3-2-4-6-21/h2-12,17-19,24,32-33H,13-16H2,1H3,(H2,31,34)/t19-,24?,29?/m1/s1
InChIKeyKKRIUVDRVWNYIS-HMUJZVHBSA-N
XLogP5.47
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-5-yl)sulfonylamino]cyclohexane-1-carboxamide
CID 140638163
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide
CID 140638168
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide
CID 140575094
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-ylsulfonylamino)cyclohexane-1-carboxamide
CID 140575090
[4-[6-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate
CID 77241142
[4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate
CID 67208455
4-[(2-ethynyl-1H-indol-6-yl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 129275319
4-[(2-cyclopropyl-1H-indol-6-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90096658
1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide
CID 140638169
2-phenyl-1H-indole-6-carboxamide
CID 69443786
(2R)-2-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-2-phenylacetamide
CID 37222509
(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10767455

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide (CID 140575098) is 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide is C[C@H](c1ccc(F)cc1)C1(C(N)=O)CCC(NS(=O)(=O)c2ccc3cc(-c4ccccc4)[nH]c3c2)CC1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is KKRIUVDRVWNYIS-HMUJZVHBSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-19(20-7-10-23(30)11-8-20)29(28(31)34)15-13-24(14-16-29)33-37(35,36)25-12-9-22-17-26(32-27(22)18-25)21-5-3-2-4-6-21/h2-12,17-19,24,32-33H,13-16H2,1H3,(H2,31,34)/t19-,24?,29?/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide?
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 519.64 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 140575098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).