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

C30H32FN3O4S — CID 140638168

IUPAC1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1ccccc1-c1cc2ccc(S(=O)(=O)NC3CCC(C(N)=O)([C@H](C)c4ccc(F)cc4)CC3)cc2[nH]1
InChIInChI=1S/C30H32FN3O4S/c1-19(20-7-10-22(31)11-8-20)30(29(32)35)15-13-23(14-16-30)34-39(36,37)24-12-9-21-17-27(33-26(21)18-24)25-5-3-4-6-28(25)38-2/h3-12,17-19,23,33-34H,13-16H2,1-2H3,(H2,32,35)/t19-,23?,30?/m1/s1
InChIKeyJQBNMQYVCQNOCC-FVXHTOHKSA-N
MW549.67 g/mol
LogP5.48
Rot. Bonds8

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

1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 140638168) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID140638168
Molecular FormulaC30H32FN3O4S
Molecular Weight549.67 g/mol
Exact Mass549.21
IUPAC Name1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1ccccc1-c1cc2ccc(S(=O)(=O)NC3CCC(C(N)=O)([C@H](C)c4ccc(F)cc4)CC3)cc2[nH]1
InChIInChI=1S/C30H32FN3O4S/c1-19(20-7-10-22(31)11-8-20)30(29(32)35)15-13-23(14-16-30)34-39(36,37)24-12-9-21-17-27(33-26(21)18-24)25-5-3-4-6-28(25)38-2/h3-12,17-19,23,33-34H,13-16H2,1-2H3,(H2,32,35)/t19-,23?,30?/m1/s1
InChIKeyJQBNMQYVCQNOCC-FVXHTOHKSA-N
XLogP5.48
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide (CID 140638168) is 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide is COc1ccccc1-c1cc2ccc(S(=O)(=O)NC3CCC(C(N)=O)([C@H](C)c4ccc(F)cc4)CC3)cc2[nH]1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is JQBNMQYVCQNOCC-FVXHTOHKSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c1-19(20-7-10-22(31)11-8-20)30(29(32)35)15-13-23(14-16-30)34-39(36,37)24-12-9-21-17-27(33-26(21)18-24)25-5-3-4-6-28(25)38-2/h3-12,17-19,23,33-34H,13-16H2,1-2H3,(H2,32,35)/t19-,23?,30?/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 549.67 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-methoxyphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 140638168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).