N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide

C31H34N4O6S — CID 91287835

IUPACN-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
SMILESCOc1cc2c(cc1OC)C(/C(=N/c1ccc(N(CC(=O)N3CCCCC3)S(C)(=O)=O)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C31H34N4O6S/c1-40-26-18-24-25(19-27(26)41-2)33-31(37)29(24)30(21-10-6-4-7-11-21)32-22-12-14-23(15-13-22)35(42(3,38)39)20-28(36)34-16-8-5-9-17-34/h4,6-7,10-15,18-19,29H,5,8-9,16-17,20H2,1-3H3,(H,33,37)/b32-30+
InChIKeyNNSJIORTGQWDHL-NHQGMKOOSA-N
MW590.70 g/mol
LogP4.34
Rot. Bonds9

About N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide

N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide (PubChem CID 91287835) has the molecular formula C31H34N4O6S and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
PubChem CID91287835
Molecular FormulaC31H34N4O6S
Molecular Weight590.70 g/mol
Exact Mass590.22
IUPAC NameN-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
SMILESCOc1cc2c(cc1OC)C(/C(=N/c1ccc(N(CC(=O)N3CCCCC3)S(C)(=O)=O)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C31H34N4O6S/c1-40-26-18-24-25(19-27(26)41-2)33-31(37)29(24)30(21-10-6-4-7-11-21)32-22-12-14-23(15-13-22)35(42(3,38)39)20-28(36)34-16-8-5-9-17-34/h4,6-7,10-15,18-19,29H,5,8-9,16-17,20H2,1-3H3,(H,33,37)/b32-30+
InChIKeyNNSJIORTGQWDHL-NHQGMKOOSA-N
XLogP4.34
TPSA117.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide?
The IUPAC name of N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide (CID 91287835) is N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide?
The canonical SMILES for N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide is COc1cc2c(cc1OC)C(/C(=N/c1ccc(N(CC(=O)N3CCCCC3)S(C)(=O)=O)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide?
The InChIKey is NNSJIORTGQWDHL-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H34N4O6S/c1-40-26-18-24-25(19-27(26)41-2)33-31(37)29(24)30(21-10-6-4-7-11-21)32-22-12-14-23(15-13-22)35(42(3,38)39)20-28(36)34-16-8-5-9-17-34/h4,6-7,10-15,18-19,29H,5,8-9,16-17,20H2,1-3H3,(H,33,37)/b32-30+.
What are the key properties of N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide?
N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide has a molecular weight of 590.70 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide is sourced from PubChem (CID 91287835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).