N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C20H25BrN4O3 — CID 59918323

IUPACN-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESC/C=C1/NC(=O)C(=C\c2[nH]c(C)c(C(=O)NCCNC(C)=O)c2C)/C1=C/CBr
InChIInChI=1S/C20H25BrN4O3/c1-5-16-14(6-7-21)15(19(27)25-16)10-17-11(2)18(12(3)24-17)20(28)23-9-8-22-13(4)26/h5-6,10,24H,7-9H2,1-4H3,(H,22,26)(H,23,28)(H,25,27)/b14-6-,15-10-,16-5+
InChIKeyYAFXUTFZTWUEAT-ROUALUODSA-N
MW449.35 g/mol
LogP2.24
Rot. Bonds6

About N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 59918323) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID59918323
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC NameN-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESC/C=C1/NC(=O)C(=C\c2[nH]c(C)c(C(=O)NCCNC(C)=O)c2C)/C1=C/CBr
InChIInChI=1S/C20H25BrN4O3/c1-5-16-14(6-7-21)15(19(27)25-16)10-17-11(2)18(12(3)24-17)20(28)23-9-8-22-13(4)26/h5-6,10,24H,7-9H2,1-4H3,(H,22,26)(H,23,28)(H,25,27)/b14-6-,15-10-,16-5+
InChIKeyYAFXUTFZTWUEAT-ROUALUODSA-N
XLogP2.24
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069574
N-[2-(diethylamino)ethyl]-5-[[5-ethylidene-4-[2-[(2-ethylidene-4,5-difluoropent-3-enyl)-dihydroxy-λ4-sulfanyl]ethylidene]-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72509790
5-[[4-(2-cyanoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-3-carboxamide
CID 72595713
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
5-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162664768
(3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one
CID 59078862
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]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
N-[2-(diethylamino)ethyl]-5-[(Z)-(6-ethyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162667644
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxybutyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143059254
3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123885936
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(2-oxo-6-propan-2-yl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 172799816

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 59918323) is N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is C/C=C1/NC(=O)C(=C\c2[nH]c(C)c(C(=O)NCCNC(C)=O)c2C)/C1=C/CBr.
What is the InChIKey of N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is YAFXUTFZTWUEAT-ROUALUODSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-5-16-14(6-7-21)15(19(27)25-16)10-17-11(2)18(12(3)24-17)20(28)23-9-8-22-13(4)26/h5-6,10,24H,7-9H2,1-4H3,(H,22,26)(H,23,28)(H,25,27)/b14-6-,15-10-,16-5+.
What are the key properties of N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59918323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).