5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C30H30FN3O3S — CID 122545361

IUPAC5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cc(F)ccc4CC#N)ccc32)cc1
InChIInChI=1S/C30H30FN3O3S/c1-2-38(36,37)25-10-5-21(6-11-25)19-33-29(35)34-20-30(14-3-4-15-30)27-17-23(8-12-28(27)34)26-18-24(31)9-7-22(26)13-16-32/h5-12,17-18H,2-4,13-15,19-20H2,1H3,(H,33,35)
InChIKeyCVUSIVZMUIDTQJ-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.89
Rot. Bonds6

About 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545361) has the molecular formula C30H30FN3O3S and a molecular weight of 531.65 g/mol. Its IUPAC name is 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545361
Molecular FormulaC30H30FN3O3S
Molecular Weight531.65 g/mol
Exact Mass531.20
IUPAC Name5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cc(F)ccc4CC#N)ccc32)cc1
InChIInChI=1S/C30H30FN3O3S/c1-2-38(36,37)25-10-5-21(6-11-25)19-33-29(35)34-20-30(14-3-4-15-30)27-17-23(8-12-28(27)34)26-18-24(31)9-7-22(26)13-16-32/h5-12,17-18H,2-4,13-15,19-20H2,1H3,(H,33,35)
InChIKeyCVUSIVZMUIDTQJ-UHFFFAOYSA-N
XLogP5.89
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545361) is 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cc(F)ccc4CC#N)ccc32)cc1.
What is the InChIKey of 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is CVUSIVZMUIDTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3S/c1-2-38(36,37)25-10-5-21(6-11-25)19-33-29(35)34-20-30(14-3-4-15-30)27-17-23(8-12-28(27)34)26-18-24(31)9-7-22(26)13-16-32/h5-12,17-18H,2-4,13-15,19-20H2,1H3,(H,33,35).
What are the key properties of 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyanomethyl)-5-fluorophenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).