3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid

C60H58N6O12S2 — CID 87576666

IUPAC3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid
SMILESCC1(C)CC(=O)c2c([nH]c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)N5CCc6ccccc65)cc43)c2CCC(=O)O)C1.CC1(C)CC(=O)c2c([nH]c(C=C3C(=O)Nc4ccc(S(=O)(=O)N5CCc6ccccc65)cc43)c2CCC(=O)O)C1
InChIInChI=1S/2C30H29N3O6S/c2*1-30(2)15-24-28(26(34)16-30)19(8-10-27(35)36)23(31-24)14-21-20-13-18(7-9-22(20)32-29(21)37)40(38,39)33-12-11-17-5-3-4-6-25(17)33/h2*3-7,9,13-14,31H,8,10-12,15-16H2,1-2H3,(H,32,37)(H,35,36)/b21-14-;
InChIKeyMJIBCYACXQQDJV-UXTSPRGOSA-N
MW1119.29 g/mol
LogP8.86
Rot. Bonds12

About 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid

3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid (PubChem CID 87576666) has the molecular formula C60H58N6O12S2 and a molecular weight of 1119.29 g/mol. Its IUPAC name is 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid
PubChem CID87576666
Molecular FormulaC60H58N6O12S2
Molecular Weight1119.29 g/mol
Exact Mass1118.36
IUPAC Name3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid
SMILESCC1(C)CC(=O)c2c([nH]c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)N5CCc6ccccc65)cc43)c2CCC(=O)O)C1.CC1(C)CC(=O)c2c([nH]c(C=C3C(=O)Nc4ccc(S(=O)(=O)N5CCc6ccccc65)cc43)c2CCC(=O)O)C1
InChIInChI=1S/2C30H29N3O6S/c2*1-30(2)15-24-28(26(34)16-30)19(8-10-27(35)36)23(31-24)14-21-20-13-18(7-9-22(20)32-29(21)37)40(38,39)33-12-11-17-5-3-4-6-25(17)33/h2*3-7,9,13-14,31H,8,10-12,15-16H2,1-2H3,(H,32,37)(H,35,36)/b21-14-;
InChIKeyMJIBCYACXQQDJV-UXTSPRGOSA-N
XLogP8.86
TPSA273.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.29
LogP ≤ 58.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid (CID 87576666) is 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid is CC1(C)CC(=O)c2c([nH]c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)N5CCc6ccccc65)cc43)c2CCC(=O)O)C1.CC1(C)CC(=O)c2c([nH]c(C=C3C(=O)Nc4ccc(S(=O)(=O)N5CCc6ccccc65)cc43)c2CCC(=O)O)C1.
What is the InChIKey of 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid?
The InChIKey is MJIBCYACXQQDJV-UXTSPRGOSA-N. The full InChI is InChI=1S/2C30H29N3O6S/c2*1-30(2)15-24-28(26(34)16-30)19(8-10-27(35)36)23(31-24)14-21-20-13-18(7-9-22(20)32-29(21)37)40(38,39)33-12-11-17-5-3-4-6-25(17)33/h2*3-7,9,13-14,31H,8,10-12,15-16H2,1-2H3,(H,32,37)(H,35,36)/b21-14-;.
What are the key properties of 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid?
3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid has a molecular weight of 1119.29 g/mol, XLogP of 8.86, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 87576666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).