ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

About ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 142153237) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name	ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID	142153237
Molecular Formula	C33H43N5O4
Molecular Weight	573.74 g/mol
Exact Mass	573.33
IUPAC Name	ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILES	CCNC(C)=O.CCO.Cc1cc[nH]c1/C=C1\C(=O)Nc2cccc(-c3cccc(C(=O)NCCN4CCCC4)c3)c21
InChI	InChI=1S/C27H28N4O2.C4H9NO.C2H6O/c1-18-10-11-28-24(18)17-22-25-21(8-5-9-23(25)30-27(22)33)19-6-4-7-20(16-19)26(32)29-12-15-31-13-2-3-14-31;1-3-5-4(2)6;1-2-3/h4-11,16-17,28H,2-3,12-15H2,1H3,(H,29,32)(H,30,33);3H2,1-2H3,(H,5,6);3H,2H2,1H3/b22-17-;;
InChIKey	RSCJNTNXOZPIDW-BBFBTWSBSA-N
XLogP	4.45
TPSA	126.56 Å²
H-Bond Donors	5
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
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 ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 142153237) is ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is CCNC(C)=O.CCO.Cc1cc[nH]c1/C=C1\C(=O)Nc2cccc(-c3cccc(C(=O)NCCN4CCCC4)c3)c21.

What is the InChIKey of ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is RSCJNTNXOZPIDW-BBFBTWSBSA-N. The full InChI is InChI=1S/C27H28N4O2.C4H9NO.C2H6O/c1-18-10-11-28-24(18)17-22-25-21(8-5-9-23(25)30-27(22)33)19-6-4-7-20(16-19)26(32)29-12-15-31-13-2-3-14-31;1-3-5-4(2)6;1-2-3/h4-11,16-17,28H,2-3,12-15H2,1H3,(H,29,32)(H,30,33);3H2,1-2H3,(H,5,6);3H,2H2,1H3/b22-17-;;.

What are the key properties of ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 573.74 g/mol, XLogP of 4.45, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 142153237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).