(3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide

About (3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide

(3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (PubChem CID 144790311) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is (3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

Compound Name	(3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
PubChem CID	144790311
Molecular Formula	C34H40N6O3
Molecular Weight	580.73 g/mol
Exact Mass	580.32
IUPAC Name	(3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NCc4ccccc4)cc32)c(C)c1C(=O)N1CCN(C2CCN(C)CC2)CC1
InChI	InChI=1S/C34H40N6O3/c1-22-30(36-23(2)31(22)34(43)40-17-15-39(16-18-40)26-11-13-38(3)14-12-26)20-28-27-19-25(9-10-29(27)37-33(28)42)32(41)35-21-24-7-5-4-6-8-24/h4-10,19-20,26,36H,11-18,21H2,1-3H3,(H,35,41)(H,37,42)/b28-20-
InChIKey	PFONOSGVFKKHGB-RRAHZORUSA-N
XLogP	3.91
TPSA	100.78 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
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-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of (3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (CID 144790311) is (3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide.

What is the SMILES notation for (3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

The canonical SMILES for (3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NCc4ccccc4)cc32)c(C)c1C(=O)N1CCN(C2CCN(C)CC2)CC1.

What is the InChIKey of (3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

The InChIKey is PFONOSGVFKKHGB-RRAHZORUSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-22-30(36-23(2)31(22)34(43)40-17-15-39(16-18-40)26-11-13-38(3)14-12-26)20-28-27-19-25(9-10-29(27)37-33(28)42)32(41)35-21-24-7-5-4-6-8-24/h4-10,19-20,26,36H,11-18,21H2,1-3H3,(H,35,41)(H,37,42)/b28-20-.

What are the key properties of (3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

(3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-N-benzyl-3-[[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 144790311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).