(3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

About (3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

(3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (PubChem CID 169174896) has the molecular formula C35H33FN4O4 and a molecular weight of 592.67 g/mol. Its IUPAC name is (3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

Compound Name	(3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
PubChem CID	169174896
Molecular Formula	C35H33FN4O4
Molecular Weight	592.67 g/mol
Exact Mass	592.25
IUPAC Name	(3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1CCC(=O)CNC(=O)c1ccccc1
InChI	InChI=1S/C35H33FN4O4/c1-20-28(15-14-27(41)19-37-33(42)24-7-5-4-6-8-24)22(3)38-32(20)18-30-29-17-25(11-16-31(29)40-35(30)44)34(43)39-21(2)23-9-12-26(36)13-10-23/h4-13,16-18,21,38H,14-15,19H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/b30-18-/t21-/m1/s1
InChIKey	NBQBCIUKCPWLHB-BCTLRTMBSA-N
XLogP	5.69
TPSA	120.16 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of (3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (CID 169174896) is (3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

What is the SMILES notation for (3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The canonical SMILES for (3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1CCC(=O)CNC(=O)c1ccccc1.

What is the InChIKey of (3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The InChIKey is NBQBCIUKCPWLHB-BCTLRTMBSA-N. The full InChI is InChI=1S/C35H33FN4O4/c1-20-28(15-14-27(41)19-37-33(42)24-7-5-4-6-8-24)22(3)38-32(20)18-30-29-17-25(11-16-31(29)40-35(30)44)34(43)39-21(2)23-9-12-26(36)13-10-23/h4-13,16-18,21,38H,14-15,19H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/b30-18-/t21-/m1/s1.

What are the key properties of (3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

(3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 592.67 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-(4-benzamido-3-oxobutyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 169174896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).