(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

C28H34FN5O6 — CID 89200893

IUPAC(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
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CON[C@@H](CC(=O)N1CCOCC1)C(=O)N1CCOCC1
InChIInChI=1S/C28H34FN5O6/c1-17-22(18(2)30-24(17)14-21-20-13-19(29)3-4-23(20)31-27(21)36)16-40-32-25(28(37)34-7-11-39-12-8-34)15-26(35)33-5-9-38-10-6-33/h3-4,13-14,25,30,32H,5-12,15-16H2,1-2H3,(H,31,36)/b21-14-/t25-/m0/s1
InChIKeyYTXYRKVJIDDZJC-TYYSXUNWSA-N
MW555.61 g/mol
LogP1.76
Rot. Bonds8

About (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

(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 (PubChem CID 89200893) has the molecular formula C28H34FN5O6 and a molecular weight of 555.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89200893
Molecular FormulaC28H34FN5O6
Molecular Weight555.61 g/mol
Exact Mass555.25
IUPAC Name(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
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CON[C@@H](CC(=O)N1CCOCC1)C(=O)N1CCOCC1
InChIInChI=1S/C28H34FN5O6/c1-17-22(18(2)30-24(17)14-21-20-13-19(29)3-4-23(20)31-27(21)36)16-40-32-25(28(37)34-7-11-39-12-8-34)15-26(35)33-5-9-38-10-6-33/h3-4,13-14,25,30,32H,5-12,15-16H2,1-2H3,(H,31,36)/b21-14-/t25-/m0/s1
InChIKeyYTXYRKVJIDDZJC-TYYSXUNWSA-N
XLogP1.76
TPSA125.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1CON[C@@H](CC(=O)N1CCOCC1)C(=O)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is YTXYRKVJIDDZJC-TYYSXUNWSA-N. The full InChI is InChI=1S/C28H34FN5O6/c1-17-22(18(2)30-24(17)14-21-20-13-19(29)3-4-23(20)31-27(21)36)16-40-32-25(28(37)34-7-11-39-12-8-34)15-26(35)33-5-9-38-10-6-33/h3-4,13-14,25,30,32H,5-12,15-16H2,1-2H3,(H,31,36)/b21-14-/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.61 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89200893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).