(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

C26H33FN4O5 — CID 89125728

IUPAC(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
SMILESCOC(CNOCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CC(=O)N1CCC(O)CC1
InChIInChI=1S/C26H33FN4O5/c1-15-22(14-36-28-13-19(35-3)11-25(33)31-8-6-18(32)7-9-31)16(2)29-24(15)12-21-20-10-17(27)4-5-23(20)30-26(21)34/h4-5,10,12,18-19,28-29,32H,6-9,11,13-14H2,1-3H3,(H,30,34)/b21-12-
InChIKeyOEACIQOBONAQKL-MTJSOVHGSA-N
MW500.57 g/mol
LogP2.67
Rot. Bonds9

About (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

(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 (PubChem CID 89125728) has the molecular formula C26H33FN4O5 and a molecular weight of 500.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89125728
Molecular FormulaC26H33FN4O5
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name(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
SMILESCOC(CNOCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CC(=O)N1CCC(O)CC1
InChIInChI=1S/C26H33FN4O5/c1-15-22(14-36-28-13-19(35-3)11-25(33)31-8-6-18(32)7-9-31)16(2)29-24(15)12-21-20-10-17(27)4-5-23(20)30-26(21)34/h4-5,10,12,18-19,28-29,32H,6-9,11,13-14H2,1-3H3,(H,30,34)/b21-12-
InChIKeyOEACIQOBONAQKL-MTJSOVHGSA-N
XLogP2.67
TPSA115.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(CNOCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CC(=O)N1CCC(O)CC1.
What is the InChIKey of (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?
The InChIKey is OEACIQOBONAQKL-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H33FN4O5/c1-15-22(14-36-28-13-19(35-3)11-25(33)31-8-6-18(32)7-9-31)16(2)29-24(15)12-21-20-10-17(27)4-5-23(20)30-26(21)34/h4-5,10,12,18-19,28-29,32H,6-9,11,13-14H2,1-3H3,(H,30,34)/b21-12-.
What are the key properties of (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?
(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 has a molecular weight of 500.57 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89125728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).