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

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

(3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (PubChem CID 178087385) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is (3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

Compound Name	(3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
PubChem CID	178087385
Molecular Formula	C31H29FN4O4
Molecular Weight	540.60 g/mol
Exact Mass	540.22
IUPAC Name	(3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C(C)c1ccco1
InChI	InChI=1S/C31H29FN4O4/c1-16-26(33-19(4)28(16)36-29(37)17(2)27-6-5-13-40-27)15-24-23-14-21(9-12-25(23)35-31(24)39)30(38)34-18(3)20-7-10-22(32)11-8-20/h5-15,17-18,33H,1-4H3,(H,34,38)(H,35,39)(H,36,37)/b24-15-
InChIKey	CKGLUQHDGORONP-IWIPYMOSSA-N
XLogP	6.09
TPSA	116.23 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	6.09
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)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of (3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (CID 178087385) is (3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide.

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

The canonical SMILES for (3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C(C)c1ccco1.

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

The InChIKey is CKGLUQHDGORONP-IWIPYMOSSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-16-26(33-19(4)28(16)36-29(37)17(2)27-6-5-13-40-27)15-24-23-14-21(9-12-25(23)35-31(24)39)30(38)34-18(3)20-7-10-22(32)11-8-20/h5-15,17-18,33H,1-4H3,(H,34,38)(H,35,39)(H,36,37)/b24-15-.

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

(3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 6.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-N-[1-(4-fluorophenyl)ethyl]-3-[[4-[2-(furan-2-yl)propanoylamino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 178087385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).