3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide

C28H32N4O2 — CID 69470938

IUPAC3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide
SMILESCNCc1cccc(CN(C)C(=O)CCc2c(C)[nH]c(C=C3C(=O)Nc4ccccc43)c2C)c1
InChIInChI=1S/C28H32N4O2/c1-18-22(12-13-27(33)32(4)17-21-9-7-8-20(14-21)16-29-3)19(2)30-26(18)15-24-23-10-5-6-11-25(23)31-28(24)34/h5-11,14-15,29-30H,12-13,16-17H2,1-4H3,(H,31,34)
InChIKeyYNIKLTZMVGSINL-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.43
Rot. Bonds8

About 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide

3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide (PubChem CID 69470938) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide
PubChem CID69470938
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide
SMILESCNCc1cccc(CN(C)C(=O)CCc2c(C)[nH]c(C=C3C(=O)Nc4ccccc43)c2C)c1
InChIInChI=1S/C28H32N4O2/c1-18-22(12-13-27(33)32(4)17-21-9-7-8-20(14-21)16-29-3)19(2)30-26(18)15-24-23-10-5-6-11-25(23)31-28(24)34/h5-11,14-15,29-30H,12-13,16-17H2,1-4H3,(H,31,34)
InChIKeyYNIKLTZMVGSINL-UHFFFAOYSA-N
XLogP4.43
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[3-(methylamino)propyl]propanamide
CID 69468918
3-[[3,5-dimethyl-4-(3-oxo-3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 69471348
(3Z)-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 10587839
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 123234804
5-[(Z)-[5-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
CID 162432107
(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
(3Z)-3-[[4-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one
CID 10126790
(2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid
CID 89200892
N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide
CID 90452930
3-[5-[[6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 123665131
2,4-dimethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069514

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide (CID 69470938) is 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide is CNCc1cccc(CN(C)C(=O)CCc2c(C)[nH]c(C=C3C(=O)Nc4ccccc43)c2C)c1.
What is the InChIKey of 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide?
The InChIKey is YNIKLTZMVGSINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-18-22(12-13-27(33)32(4)17-21-9-7-8-20(14-21)16-29-3)19(2)30-26(18)15-24-23-10-5-6-11-25(23)31-28(24)34/h5-11,14-15,29-30H,12-13,16-17H2,1-4H3,(H,31,34).
What are the key properties of 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide?
3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide has a molecular weight of 456.59 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 69470938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).