1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide

C25H26F2N2O5S — CID 163200744

IUPAC1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(c2)C2(CCCC2)C(=O)N3c2cccc(OC(F)F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H26F2N2O5S/c1-24(11-12-35(32,33)15-24)28-21(30)16-7-8-20-19(13-16)25(9-2-3-10-25)22(31)29(20)17-5-4-6-18(14-17)34-23(26)27/h4-8,13-14,23H,2-3,9-12,15H2,1H3,(H,28,30)/t24-/m1/s1
InChIKeyBJTDWEDVIIOXJO-XMMPIXPASA-N
MW504.56 g/mol
LogP4.09
Rot. Bonds5

About 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide

1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide (PubChem CID 163200744) has the molecular formula C25H26F2N2O5S and a molecular weight of 504.56 g/mol. Its IUPAC name is 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide.

Molecular Properties

Compound Name1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
PubChem CID163200744
Molecular FormulaC25H26F2N2O5S
Molecular Weight504.56 g/mol
Exact Mass504.15
IUPAC Name1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(c2)C2(CCCC2)C(=O)N3c2cccc(OC(F)F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H26F2N2O5S/c1-24(11-12-35(32,33)15-24)28-21(30)16-7-8-20-19(13-16)25(9-2-3-10-25)22(31)29(20)17-5-4-6-18(14-17)34-23(26)27/h4-8,13-14,23H,2-3,9-12,15H2,1H3,(H,28,30)/t24-/m1/s1
InChIKeyBJTDWEDVIIOXJO-XMMPIXPASA-N
XLogP4.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[3-(difluoromethoxy)phenyl]-N-(3-methyloxathiolan-3-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-5'-carboxamide
CID 175906946
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
CID 163200781
(3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide
CID 175443175
3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 163200580
carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one
CID 165052573
1-[3-(difluoromethoxy)phenyl]-3-[(2S)-2-[(E)-2-hydroxyethenyl]pyrrolidin-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-5-carboxamide
CID 162359478
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide
CID 7770326
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
CID 163200695
3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569481

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide?
The IUPAC name of 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide (CID 163200744) is 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide.
What is the SMILES notation for 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide?
The canonical SMILES for 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide is C[C@@]1(NC(=O)c2ccc3c(c2)C2(CCCC2)C(=O)N3c2cccc(OC(F)F)c2)CCS(=O)(=O)C1.
What is the InChIKey of 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide?
The InChIKey is BJTDWEDVIIOXJO-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26F2N2O5S/c1-24(11-12-35(32,33)15-24)28-21(30)16-7-8-20-19(13-16)25(9-2-3-10-25)22(31)29(20)17-5-4-6-18(14-17)34-23(26)27/h4-8,13-14,23H,2-3,9-12,15H2,1H3,(H,28,30)/t24-/m1/s1.
What are the key properties of 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide?
1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide is sourced from PubChem (CID 163200744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).