4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide

C20H20BrN3O4 — CID 67281628

IUPAC4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c(C(=O)NCCCO)c1C
InChIInChI=1S/C20H20BrN3O4/c1-10-17(11(2)26)16(23-18(10)20(28)22-6-3-7-25)9-14-13-8-12(21)4-5-15(13)24-19(14)27/h4-5,8-9,23,25H,3,6-7H2,1-2H3,(H,22,28)(H,24,27)
InChIKeyQNNZZQYGKRHJEQ-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.89
Rot. Bonds6

About 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide

4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide (PubChem CID 67281628) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide
PubChem CID67281628
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c(C(=O)NCCCO)c1C
InChIInChI=1S/C20H20BrN3O4/c1-10-17(11(2)26)16(23-18(10)20(28)22-6-3-7-25)9-14-13-8-12(21)4-5-15(13)24-19(14)27/h4-5,8-9,23,25H,3,6-7H2,1-2H3,(H,22,28)(H,24,27)
InChIKeyQNNZZQYGKRHJEQ-UHFFFAOYSA-N
XLogP2.89
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 67281468
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
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-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide
CID 67281072
2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 59069548
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
5-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162664768
5-[(Z)-[5-[di(propan-2-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[3-[3-[[5-[(Z)-[5-[di(propan-2-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 25181686
N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 142214952
(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 22500294
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-acetamidoethyl)-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069574

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide (CID 67281628) is 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c(C(=O)NCCCO)c1C.
What is the InChIKey of 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is QNNZZQYGKRHJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-10-17(11(2)26)16(23-18(10)20(28)22-6-3-7-25)9-14-13-8-12(21)4-5-15(13)24-19(14)27/h4-5,8-9,23,25H,3,6-7H2,1-2H3,(H,22,28)(H,24,27).
What are the key properties of 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 446.30 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 67281628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).