1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide

C32H33F3N4O5S — CID 118134901

IUPAC1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESC=C(c1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccon4)cc3C3(CCC(O)(C(F)(F)F)CC3)C2C2CC2)c1)N1CCC1
InChIInChI=1S/C32H33F3N4O5S/c1-20(38-15-3-16-38)22-4-2-5-24(18-22)45(42,43)39-26-9-8-23(29(40)36-27-10-17-44-37-27)19-25(26)30(28(39)21-6-7-21)11-13-31(41,14-12-30)32(33,34)35/h2,4-5,8-10,17-19,21,28,41H,1,3,6-7,11-16H2,(H,36,37,40)
InChIKeyZYGKOUAKVPYIGF-UHFFFAOYSA-N
MW642.70 g/mol
LogP5.70
Rot. Bonds7

About 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide

1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (PubChem CID 118134901) has the molecular formula C32H33F3N4O5S and a molecular weight of 642.70 g/mol. Its IUPAC name is 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

Molecular Properties

Compound Name1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
PubChem CID118134901
Molecular FormulaC32H33F3N4O5S
Molecular Weight642.70 g/mol
Exact Mass642.21
IUPAC Name1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESC=C(c1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccon4)cc3C3(CCC(O)(C(F)(F)F)CC3)C2C2CC2)c1)N1CCC1
InChIInChI=1S/C32H33F3N4O5S/c1-20(38-15-3-16-38)22-4-2-5-24(18-22)45(42,43)39-26-9-8-23(29(40)36-27-10-17-44-37-27)19-25(26)30(28(39)21-6-7-21)11-13-31(41,14-12-30)32(33,34)35/h2,4-5,8-10,17-19,21,28,41H,1,3,6-7,11-16H2,(H,36,37,40)
InChIKeyZYGKOUAKVPYIGF-UHFFFAOYSA-N
XLogP5.70
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide with MolForge

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Related Compounds

2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-N-(1,3-oxazol-2-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113021
3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid
CID 118113379
methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate
CID 118113072
2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 118113067
methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate
CID 71666390
2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118112879
3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667545
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide
CID 118167702
2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71667681
2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721545
2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666392

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The IUPAC name of 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (CID 118134901) is 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.
What is the SMILES notation for 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The canonical SMILES for 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is C=C(c1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccon4)cc3C3(CCC(O)(C(F)(F)F)CC3)C2C2CC2)c1)N1CCC1.
What is the InChIKey of 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The InChIKey is ZYGKOUAKVPYIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O5S/c1-20(38-15-3-16-38)22-4-2-5-24(18-22)45(42,43)39-26-9-8-23(29(40)36-27-10-17-44-37-27)19-25(26)30(28(39)21-6-7-21)11-13-31(41,14-12-30)32(33,34)35/h2,4-5,8-10,17-19,21,28,41H,1,3,6-7,11-16H2,(H,36,37,40).
What are the key properties of 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide has a molecular weight of 642.70 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(azetidin-1-yl)ethenyl]phenyl]sulfonyl-2-cyclopropyl-4'-hydroxy-N-(1,2-oxazol-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is sourced from PubChem (CID 118134901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).