1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone

C33H37F3N4O4S — CID 123674598

IUPAC1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(C)NCc4ncccc4C(F)(F)F)cc3C3(CCN(C(C)=O)CC3)C2C2CC2)c1
InChIInChI=1S/C33H37F3N4O4S/c1-21(38-20-29-27(33(34,35)36)8-5-15-37-29)24-11-12-30-28(18-24)32(13-16-39(17-14-32)22(2)41)31(23-9-10-23)40(30)45(42,43)26-7-4-6-25(19-26)44-3/h4-8,11-12,15,18-19,21,23,31,38H,9-10,13-14,16-17,20H2,1-3H3
InChIKeyCGKHUBRNNQMSTI-UHFFFAOYSA-N
MW642.74 g/mol
LogP5.83
Rot. Bonds8

About 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone

1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone (PubChem CID 123674598) has the molecular formula C33H37F3N4O4S and a molecular weight of 642.74 g/mol. Its IUPAC name is 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone
PubChem CID123674598
Molecular FormulaC33H37F3N4O4S
Molecular Weight642.74 g/mol
Exact Mass642.25
IUPAC Name1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(C)NCc4ncccc4C(F)(F)F)cc3C3(CCN(C(C)=O)CC3)C2C2CC2)c1
InChIInChI=1S/C33H37F3N4O4S/c1-21(38-20-29-27(33(34,35)36)8-5-15-37-29)24-11-12-30-28(18-24)32(13-16-39(17-14-32)22(2)41)31(23-9-10-23)40(30)45(42,43)26-7-4-6-25(19-26)44-3/h4-8,11-12,15,18-19,21,23,31,38H,9-10,13-14,16-17,20H2,1-3H3
InChIKeyCGKHUBRNNQMSTI-UHFFFAOYSA-N
XLogP5.83
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone (CID 123674598) is 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone is COc1cccc(S(=O)(=O)N2c3ccc(C(C)NCc4ncccc4C(F)(F)F)cc3C3(CCN(C(C)=O)CC3)C2C2CC2)c1.
What is the InChIKey of 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
The InChIKey is CGKHUBRNNQMSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O4S/c1-21(38-20-29-27(33(34,35)36)8-5-15-37-29)24-11-12-30-28(18-24)32(13-16-39(17-14-32)22(2)41)31(23-9-10-23)40(30)45(42,43)26-7-4-6-25(19-26)44-3/h4-8,11-12,15,18-19,21,23,31,38H,9-10,13-14,16-17,20H2,1-3H3.
What are the key properties of 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone?
1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone has a molecular weight of 642.74 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-5-[1-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 123674598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).