hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate

C20H23FN4O5 — CID 91494445

IUPAChydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.NO
InChIInChI=1S/C20H20FN3O4.H3NO/c1-10-16(9-14-13-8-12(21)4-5-15(13)24-19(14)26)23-11(2)18(10)20(27)22-7-6-17(25)28-3;1-2/h4-5,8-9,23H,6-7H2,1-3H3,(H,22,27)(H,24,26);2H,1H2/b14-9-;
InChIKeyUHFORVIVGPZLIZ-WQRRWHLMSA-N
MW418.43 g/mol
LogP1.89
Rot. Bonds5

About hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate

hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate (PubChem CID 91494445) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namehydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate
PubChem CID91494445
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Namehydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.NO
InChIInChI=1S/C20H20FN3O4.H3NO/c1-10-16(9-14-13-8-12(21)4-5-15(13)24-19(14)26)23-11(2)18(10)20(27)22-7-6-17(25)28-3;1-2/h4-5,8-9,23H,6-7H2,1-3H3,(H,22,27)(H,24,26);2H,1H2/b14-9-;
InChIKeyUHFORVIVGPZLIZ-WQRRWHLMSA-N
XLogP1.89
TPSA146.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-oxopropyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 71035266
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxybutyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143059254
2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid
CID 68843585
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-(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-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
(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-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91458285
N-(2-aminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid);5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(hydroxyamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;hydroxylamine;methyl 3-aminopropanoate;methyl 3-bromopropanoate;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate;hydrochloride
CID 158500646
4-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethoxy]benzoic acid
CID 67099473
N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143431805
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate?
The IUPAC name of hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate (CID 91494445) is hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate.
What is the SMILES notation for hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate?
The canonical SMILES for hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.NO.
What is the InChIKey of hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate?
The InChIKey is UHFORVIVGPZLIZ-WQRRWHLMSA-N. The full InChI is InChI=1S/C20H20FN3O4.H3NO/c1-10-16(9-14-13-8-12(21)4-5-15(13)24-19(14)26)23-11(2)18(10)20(27)22-7-6-17(25)28-3;1-2/h4-5,8-9,23H,6-7H2,1-3H3,(H,22,27)(H,24,26);2H,1H2/b14-9-;.
What are the key properties of hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate?
hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate has a molecular weight of 418.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 91494445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).