5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide

C22H24FN3O3 — CID 118890921

IUPAC5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide
SMILESCCCC(NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(C)=O
InChIInChI=1S/C22H24FN3O3/c1-5-6-17(13(4)27)25-22(29)20-11(2)19(24-12(20)3)10-16-15-9-14(23)7-8-18(15)26-21(16)28/h7-10,17,24H,5-6H2,1-4H3,(H,25,29)(H,26,28)/b16-10-
InChIKeyKLDIEJVEMQSCIW-YBEGLDIGSA-N
MW397.45 g/mol
LogP3.75
Rot. Bonds6

About 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide (PubChem CID 118890921) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide
PubChem CID118890921
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide
SMILESCCCC(NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(C)=O
InChIInChI=1S/C22H24FN3O3/c1-5-6-17(13(4)27)25-22(29)20-11(2)19(24-12(20)3)10-16-15-9-14(23)7-8-18(15)26-21(16)28/h7-10,17,24H,5-6H2,1-4H3,(H,25,29)(H,26,28)/b16-10-
InChIKeyKLDIEJVEMQSCIW-YBEGLDIGSA-N
XLogP3.75
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.75
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

N-(1-aminohexan-2-yl)-5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 11711028
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxybutyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143059254
(3R,5S)-5-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid
CID 91234831
(2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 11992287
N-[(2R,3R)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 90932311
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91473708
N-[(2S)-1,5-dimorpholin-4-yl-1,5-dioxopentan-2-yl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 90851612
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
methyl (2S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropanoate
CID 58773270
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 11992468
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67281070

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide (CID 118890921) is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide is CCCC(NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(C)=O.
What is the InChIKey of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is KLDIEJVEMQSCIW-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-5-6-17(13(4)27)25-22(29)20-11(2)19(24-12(20)3)10-16-15-9-14(23)7-8-18(15)26-21(16)28/h7-10,17,24H,5-6H2,1-4H3,(H,25,29)(H,26,28)/b16-10-.
What are the key properties of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide?
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-oxohexan-3-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118890921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).