N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide

C28H30N4O4S — CID 46913878

IUPACN-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide
SMILESCN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C28H30N4O4S/c1-32(2)15-7-10-20-25(29-24-11-6-12-26(33)27(20)24)17-22-21-16-18(13-14-23(21)30-28(22)34)31-37(35,36)19-8-4-3-5-9-19/h3-5,8-9,13-14,16-17,29,31H,6-7,10-12,15H2,1-2H3,(H,30,34)/b22-17-
InChIKeyVMUAYDSPKYLLJV-XLNRJJMWSA-N
MW518.64 g/mol
LogP4.32
Rot. Bonds8

About N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide

N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide (PubChem CID 46913878) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide
PubChem CID46913878
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC NameN-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide
SMILESCN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C28H30N4O4S/c1-32(2)15-7-10-20-25(29-24-11-6-12-26(33)27(20)24)17-22-21-16-18(13-14-23(21)30-28(22)34)31-37(35,36)19-8-4-3-5-9-19/h3-5,8-9,13-14,16-17,29,31H,6-7,10-12,15H2,1-2H3,(H,30,34)/b22-17-
InChIKeyVMUAYDSPKYLLJV-XLNRJJMWSA-N
XLogP4.32
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide (CID 46913878) is N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide is CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is VMUAYDSPKYLLJV-XLNRJJMWSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-32(2)15-7-10-20-25(29-24-11-6-12-26(33)27(20)24)17-22-21-16-18(13-14-23(21)30-28(22)34)31-37(35,36)19-8-4-3-5-9-19/h3-5,8-9,13-14,16-17,29,31H,6-7,10-12,15H2,1-2H3,(H,30,34)/b22-17-.
What are the key properties of N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide?
N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 518.64 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[[3-[3-(dimethylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 46913878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).