2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C21H23BrN4O2 — CID 59069548

IUPAC2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCN2CCCC2)c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]1
InChIInChI=1S/C21H23BrN4O2/c1-13-10-17(20(27)23-6-9-26-7-2-3-8-26)19(24-13)12-16-15-11-14(22)4-5-18(15)25-21(16)28/h4-5,10-12,24H,2-3,6-9H2,1H3,(H,23,27)(H,25,28)/b16-12-
InChIKeyKSSZUUNZKPSZAS-VBKFSLOCSA-N
MW443.35 g/mol
LogP3.40
Rot. Bonds5

About 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 59069548) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID59069548
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCN2CCCC2)c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]1
InChIInChI=1S/C21H23BrN4O2/c1-13-10-17(20(27)23-6-9-26-7-2-3-8-26)19(24-13)12-16-15-11-14(22)4-5-18(15)25-21(16)28/h4-5,10-12,24H,2-3,6-9H2,1H3,(H,23,27)(H,25,28)/b16-12-
InChIKeyKSSZUUNZKPSZAS-VBKFSLOCSA-N
XLogP3.40
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72509202
2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 142189956
2-[(Z)-(5-benzylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 66605283
2-[(Z)-[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 66605704
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72637570
4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide
CID 67281628
N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
CID 146036435
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
2-[5-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 58779624
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 59069548) is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCCN2CCCC2)c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]1.
What is the InChIKey of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is KSSZUUNZKPSZAS-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-13-10-17(20(27)23-6-9-26-7-2-3-8-26)19(24-13)12-16-15-11-14(22)4-5-18(15)25-21(16)28/h4-5,10-12,24H,2-3,6-9H2,1H3,(H,23,27)(H,25,28)/b16-12-.
What are the key properties of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 443.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59069548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).