3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid

C23H28N4O4 — CID 123885936

IUPAC3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(C(=O)O)cc32)c1C
InChIInChI=1S/C23H28N4O4/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23(30)31)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)(H,30,31)
InChIKeyQVBUFUTUYTZERQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.89
Rot. Bonds8

About 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid

3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (PubChem CID 123885936) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
PubChem CID123885936
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(C(=O)O)cc32)c1C
InChIInChI=1S/C23H28N4O4/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23(30)31)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)(H,30,31)
InChIKeyQVBUFUTUYTZERQ-UHFFFAOYSA-N
XLogP2.89
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid 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

5-[(Z)-(5-tert-butyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 126706116
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(pyrrolidine-1-carbonyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 77436484
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139
3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid
CID 59077563
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(ethylsulfonylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 155545183
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 59069608
5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid
CID 153135347
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid
CID 67511624
(E)-but-2-enedioate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 131734273

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (CID 123885936) is 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(C(=O)O)cc32)c1C.
What is the InChIKey of 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The InChIKey is QVBUFUTUYTZERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23(30)31)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)(H,30,31).
What are the key properties of 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is sourced from PubChem (CID 123885936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).