N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide

C30H31F3N2O4S — CID 146729263

IUPACN-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CC3(CCCC3)c3cc(Oc4cc(C(F)(F)F)ccc4C)ccc32)cc1
InChIInChI=1S/C30H31F3N2O4S/c1-20-5-9-22(30(31,32)33)17-27(20)39-23-10-13-26-25(18-23)29(15-3-4-16-29)19-35(26)28(36)14-8-21-6-11-24(12-7-21)40(37,38)34-2/h5-7,9-13,17-18,34H,3-4,8,14-16,19H2,1-2H3
InChIKeyRHCIIBSIXPEZTD-UHFFFAOYSA-N
MW572.65 g/mol
LogP6.51
Rot. Bonds7

About N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide

N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 146729263) has the molecular formula C30H31F3N2O4S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID146729263
Molecular FormulaC30H31F3N2O4S
Molecular Weight572.65 g/mol
Exact Mass572.20
IUPAC NameN-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CC3(CCCC3)c3cc(Oc4cc(C(F)(F)F)ccc4C)ccc32)cc1
InChIInChI=1S/C30H31F3N2O4S/c1-20-5-9-22(30(31,32)33)17-27(20)39-23-10-13-26-25(18-23)29(15-3-4-16-29)19-35(26)28(36)14-8-21-6-11-24(12-7-21)40(37,38)34-2/h5-7,9-13,17-18,34H,3-4,8,14-16,19H2,1-2H3
InChIKeyRHCIIBSIXPEZTD-UHFFFAOYSA-N
XLogP6.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide (CID 146729263) is N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(CCC(=O)N2CC3(CCCC3)c3cc(Oc4cc(C(F)(F)F)ccc4C)ccc32)cc1.
What is the InChIKey of N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is RHCIIBSIXPEZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O4S/c1-20-5-9-22(30(31,32)33)17-27(20)39-23-10-13-26-25(18-23)29(15-3-4-16-29)19-35(26)28(36)14-8-21-6-11-24(12-7-21)40(37,38)34-2/h5-7,9-13,17-18,34H,3-4,8,14-16,19H2,1-2H3.
What are the key properties of N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide?
N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 572.65 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-[5-[2-methyl-5-(trifluoromethyl)phenoxy]spiro[2H-indole-3,1'-cyclopentane]-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 146729263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).