(2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid

C23H27FN4O5 — CID 89200892

IUPAC(2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CON[C@@H](CCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C23H27FN4O5/c1-12-17(11-33-27-19(23(31)32)7-8-21(29)28(3)4)13(2)25-20(12)10-16-15-9-14(24)5-6-18(15)26-22(16)30/h5-6,9-10,19,25,27H,7-8,11H2,1-4H3,(H,26,30)(H,31,32)/b16-10-/t19-/m0/s1
InChIKeyZXYFWOWRGVOHQR-LZOLKVDOSA-N
MW458.49 g/mol
LogP2.61
Rot. Bonds9

About (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid

(2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid (PubChem CID 89200892) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid
PubChem CID89200892
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name(2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CON[C@@H](CCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C23H27FN4O5/c1-12-17(11-33-27-19(23(31)32)7-8-21(29)28(3)4)13(2)25-20(12)10-16-15-9-14(24)5-6-18(15)26-22(16)30/h5-6,9-10,19,25,27H,7-8,11H2,1-4H3,(H,26,30)(H,31,32)/b16-10-/t19-/m0/s1
InChIKeyZXYFWOWRGVOHQR-LZOLKVDOSA-N
XLogP2.61
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-1,4-dimorpholin-4-ylbutane-1,4-dione
CID 89200893
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
(3Z)-5-fluoro-3-[[4-[[[4-(4-hydroxypiperidin-1-yl)-2-methoxy-4-oxobutyl]amino]oxymethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 89125728
2-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-N-piperidin-4-ylacetamide
CID 165060779
(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
(3Z)-3-[[3,5-dimethyl-4-(2-oxo-4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 152926189
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
2-(dimethylamino)-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
CID 54759973
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
(2S,3S)-2-[1-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethenylamino]-3-hydroxy-N,N-dimethylbutanamide
CID 89347415
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(1-hydroxyethyl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
CID 59069520
[8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate
CID 24999521

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid (CID 89200892) is (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CON[C@@H](CCC(=O)N(C)C)C(=O)O.
What is the InChIKey of (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid?
The InChIKey is ZXYFWOWRGVOHQR-LZOLKVDOSA-N. The full InChI is InChI=1S/C23H27FN4O5/c1-12-17(11-33-27-19(23(31)32)7-8-21(29)28(3)4)13(2)25-20(12)10-16-15-9-14(24)5-6-18(15)26-22(16)30/h5-6,9-10,19,25,27H,7-8,11H2,1-4H3,(H,26,30)(H,31,32)/b16-10-/t19-/m0/s1.
What are the key properties of (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid?
(2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid has a molecular weight of 458.49 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methoxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 89200892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).