3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide

C28H30N6O3 — CID 68655540

IUPAC3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESNC(=O)Nc1ccc2c(c1)C(=Cc1cc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c[nH]1)C(=O)N2
InChIInChI=1S/C28H30N6O3/c29-28(37)32-21-7-8-25-23(15-21)24(27(36)33-25)16-22-14-20(17-31-22)18-5-4-6-19(13-18)26(35)30-9-12-34-10-2-1-3-11-34/h4-8,13-17,31H,1-3,9-12H2,(H,30,35)(H,33,36)(H3,29,32,37)
InChIKeyLBQOBBCURKRQJV-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.88
Rot. Bonds7

About 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide

3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 68655540) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID68655540
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESNC(=O)Nc1ccc2c(c1)C(=Cc1cc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c[nH]1)C(=O)N2
InChIInChI=1S/C28H30N6O3/c29-28(37)32-21-7-8-25-23(15-21)24(27(36)33-25)16-22-14-20(17-31-22)18-5-4-6-19(13-18)26(35)30-9-12-34-10-2-1-3-11-34/h4-8,13-17,31H,1-3,9-12H2,(H,30,35)(H,33,36)(H3,29,32,37)
InChIKeyLBQOBBCURKRQJV-UHFFFAOYSA-N
XLogP3.88
TPSA132.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide 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-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
CID 68655345
[3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
CID 68655338
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203
5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 72566431
3-(3-formyl-4-hydroxyphenyl)-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 170991948
3-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
CID 10163025
5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 66675416
5-[[5-(carbamoylamino)indol-3-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
CID 141117490
4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 72538950
N-[(3E)-3-(naphthalen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
CID 162657880
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 72539080
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide (CID 68655540) is 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide is NC(=O)Nc1ccc2c(c1)C(=Cc1cc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c[nH]1)C(=O)N2.
What is the InChIKey of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is LBQOBBCURKRQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c29-28(37)32-21-7-8-25-23(15-21)24(27(36)33-25)16-22-14-20(17-31-22)18-5-4-6-19(13-18)26(35)30-9-12-34-10-2-1-3-11-34/h4-8,13-17,31H,1-3,9-12H2,(H,30,35)(H,33,36)(H3,29,32,37).
What are the key properties of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide?
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 498.59 g/mol, XLogP of 3.88, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 68655540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).