3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide

About 3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide

3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide (PubChem CID 123301274) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is 3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name	3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide
PubChem CID	123301274
Molecular Formula	C35H43N5O3
Molecular Weight	581.76 g/mol
Exact Mass	581.34
IUPAC Name	3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide
SMILES	CCC(NC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(C(=O)N3CCCC3CN(CC)CC)c1C)C(=O)N2)c1ccccc1
InChI	InChI=1S/C35H43N5O3/c1-6-29(24-13-10-9-11-14-24)37-33(41)25-16-17-30-27(19-25)28(34(42)38-30)20-31-22(4)32(23(5)36-31)35(43)40-18-12-15-26(40)21-39(7-2)8-3/h9-11,13-14,16-17,19-20,26,29,36H,6-8,12,15,18,21H2,1-5H3,(H,37,41)(H,38,42)
InChIKey	KCFASMQHYZONBC-UHFFFAOYSA-N
XLogP	5.95
TPSA	97.54 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
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 3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide?

The IUPAC name of 3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide (CID 123301274) is 3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide.

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

The canonical SMILES for 3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide is CCC(NC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(C(=O)N3CCCC3CN(CC)CC)c1C)C(=O)N2)c1ccccc1.

What is the InChIKey of 3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide?

The InChIKey is KCFASMQHYZONBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-6-29(24-13-10-9-11-14-24)37-33(41)25-16-17-30-27(19-25)28(34(42)38-30)20-31-22(4)32(23(5)36-31)35(43)40-18-12-15-26(40)21-39(7-2)8-3/h9-11,13-14,16-17,19-20,26,29,36H,6-8,12,15,18,21H2,1-5H3,(H,37,41)(H,38,42).

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

3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide has a molecular weight of 581.76 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(diethylaminomethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylpropyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 123301274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).