2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone

C25H27NO3S — CID 165038040

IUPAC2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone
SMILESC=C1N(c2ccccc2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc2C12CC2
InChIInChI=1S/C25H27NO3S/c1-18-25(10-11-25)21-16-19(8-9-22(21)26(18)20-6-4-3-5-7-20)23(27)17-24(2)12-14-30(28,29)15-13-24/h3-9,16H,1,10-15,17H2,2H3
InChIKeySSVITQDOKOZQPB-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.17
Rot. Bonds4

About 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone

2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone (PubChem CID 165038040) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone
PubChem CID165038040
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone
SMILESC=C1N(c2ccccc2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc2C12CC2
InChIInChI=1S/C25H27NO3S/c1-18-25(10-11-25)21-16-19(8-9-22(21)26(18)20-6-4-3-5-7-20)23(27)17-24(2)12-14-30(28,29)15-13-24/h3-9,16H,1,10-15,17H2,2H3
InChIKeySSVITQDOKOZQPB-UHFFFAOYSA-N
XLogP5.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one
CID 165052573
1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 165067846
1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one
CID 164971054
3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one
CID 164966938
1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
CID 165028398
1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
CID 164969712
1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 165090539
1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
CID 164988496
carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane
CID 164970285
1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164964087
3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one
CID 165092417
1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 165009420

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone?
The IUPAC name of 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone (CID 165038040) is 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone.
What is the SMILES notation for 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone?
The canonical SMILES for 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone is C=C1N(c2ccccc2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc2C12CC2.
What is the InChIKey of 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone?
The InChIKey is SSVITQDOKOZQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-18-25(10-11-25)21-16-19(8-9-22(21)26(18)20-6-4-3-5-7-20)23(27)17-24(2)12-14-30(28,29)15-13-24/h3-9,16H,1,10-15,17H2,2H3.
What are the key properties of 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone?
2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone has a molecular weight of 421.56 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone is sourced from PubChem (CID 165038040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).