5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate

C21H23ClN6O3 — CID 159350946

IUPAC5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCCCn1ccnn1.O
InChIInChI=1S/C21H21ClN6O2.H2O/c1-12-18(11-16-15-10-14(22)4-5-17(15)26-20(16)29)25-13(2)19(12)21(30)23-6-3-8-28-9-7-24-27-28;/h4-5,7,9-11,25H,3,6,8H2,1-2H3,(H,23,30)(H,26,29);1H2/b16-11-;
InChIKeyWQGGECTUNPDBDV-MWVRIADDSA-N
MW442.91 g/mol
LogP2.36
Rot. Bonds6

About 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate

5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate (PubChem CID 159350946) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate.

Molecular Properties

Compound Name5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate
PubChem CID159350946
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCCCn1ccnn1.O
InChIInChI=1S/C21H21ClN6O2.H2O/c1-12-18(11-16-15-10-14(22)4-5-17(15)26-20(16)29)25-13(2)19(12)21(30)23-6-3-8-28-9-7-24-27-28;/h4-5,7,9-11,25H,3,6,8H2,1-2H3,(H,23,30)(H,26,29);1H2/b16-11-;
InChIKeyWQGGECTUNPDBDV-MWVRIADDSA-N
XLogP2.36
TPSA136.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 10295916
N-[6-(2-aminoanilino)-6-oxohexyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 68846681
5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67281492
2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide
CID 66605078
N-[6-(2-amino-4-chloroanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 68846126
5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 59077744
N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 160515224
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
(2S)-4-[[2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 143339704
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-pyridin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 131723910
5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);N-[2-(ethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 160914993

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate?
The IUPAC name of 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate (CID 159350946) is 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate.
What is the SMILES notation for 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate?
The canonical SMILES for 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCCCn1ccnn1.O.
What is the InChIKey of 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate?
The InChIKey is WQGGECTUNPDBDV-MWVRIADDSA-N. The full InChI is InChI=1S/C21H21ClN6O2.H2O/c1-12-18(11-16-15-10-14(22)4-5-17(15)26-20(16)29)25-13(2)19(12)21(30)23-6-3-8-28-9-7-24-27-28;/h4-5,7,9-11,25H,3,6,8H2,1-2H3,(H,23,30)(H,26,29);1H2/b16-11-;.
What are the key properties of 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate?
5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate has a molecular weight of 442.91 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate is sourced from PubChem (CID 159350946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).