(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

About (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (PubChem CID 10415576) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name	(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
PubChem CID	10415576
Molecular Formula	C29H33ClN4O4S
Molecular Weight	569.13 g/mol
Exact Mass	568.19
IUPAC Name	(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1CCCN1CCOCC1
InChI	InChI=1S/C29H33ClN4O4S/c1-19-24(8-5-11-34-12-14-38-15-13-34)20(2)31-28(19)18-26-25-17-23(9-10-27(25)32-29(26)35)39(36,37)33(3)22-7-4-6-21(30)16-22/h4,6-7,9-10,16-18,31H,5,8,11-15H2,1-3H3,(H,32,35)/b26-18-
InChIKey	JXOCDHNKTVLZLD-ITYLOYPMSA-N
XLogP	4.87
TPSA	94.74 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.13
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

The IUPAC name of (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (CID 10415576) is (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

What is the SMILES notation for (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

The canonical SMILES for (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1CCCN1CCOCC1.

What is the InChIKey of (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

The InChIKey is JXOCDHNKTVLZLD-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-19-24(8-5-11-34-12-14-38-15-13-34)20(2)31-28(19)18-26-25-17-23(9-10-27(25)32-29(26)35)39(36,37)33(3)22-7-4-6-21(30)16-22/h4,6-7,9-10,16-18,31H,5,8,11-15H2,1-3H3,(H,32,35)/b26-18-.

What are the key properties of (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 569.13 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 10415576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).