4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione

C25H27N3O5S — CID 20901709

IUPAC4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCC1Cc2cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C25H27N3O5S/c1-17-13-20-14-21(9-10-22(20)28(17)25(31)19-7-8-19)34(32,33)26-15-23(29)27(24(30)16-26)12-11-18-5-3-2-4-6-18/h2-6,9-10,14,17,19H,7-8,11-13,15-16H2,1H3
InChIKeyLNXONNKFBRBTEK-UHFFFAOYSA-N
MW481.57 g/mol
LogP1.98
Rot. Bonds6

About 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione

4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione (PubChem CID 20901709) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione
PubChem CID20901709
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCC1Cc2cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C25H27N3O5S/c1-17-13-20-14-21(9-10-22(20)28(17)25(31)19-7-8-19)34(32,33)26-15-23(29)27(24(30)16-26)12-11-18-5-3-2-4-6-18/h2-6,9-10,14,17,19H,7-8,11-13,15-16H2,1H3
InChIKeyLNXONNKFBRBTEK-UHFFFAOYSA-N
XLogP1.98
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92688081
(3R)-N-benzyl-1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-3-carboxamide
CID 92688098
cyclobutyl-[(2R)-2-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 92742635
cyclopropyl-[(2R)-2-methyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 99731198
cyclopropyl-[(2R)-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 124770097
[(2R)-5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 93178240
cyclopropyl-[5-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 20902166
(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 99761008
(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 92688078
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 20902125
(4S)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 93250929
1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide
CID 98276414

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
The IUPAC name of 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione (CID 20901709) is 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione.
What is the SMILES notation for 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
The canonical SMILES for 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione is CC1Cc2cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)ccc2N1C(=O)C1CC1.
What is the InChIKey of 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
The InChIKey is LNXONNKFBRBTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-17-13-20-14-21(9-10-22(20)28(17)25(31)19-7-8-19)34(32,33)26-15-23(29)27(24(30)16-26)12-11-18-5-3-2-4-6-18/h2-6,9-10,14,17,19H,7-8,11-13,15-16H2,1H3.
What are the key properties of 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione has a molecular weight of 481.57 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione is sourced from PubChem (CID 20901709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).