(Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]

C23H24ClFN2O4 — CID 12801622

IUPAC(Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]
SMILESCN1CCC2(CC1)CN(c1ccccc1F)c1cc(Cl)ccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20ClFN2.C4H4O4/c1-22-10-8-19(9-11-22)13-23(17-5-3-2-4-16(17)21)18-12-14(20)6-7-15(18)19;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXUZMVKKDXNNOAY-BTJKTKAUSA-N
MW446.91 g/mol
LogP4.31
Rot. Bonds3

About (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]

(Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine] (PubChem CID 12801622) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]
PubChem CID12801622
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name(Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]
SMILESCN1CCC2(CC1)CN(c1ccccc1F)c1cc(Cl)ccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20ClFN2.C4H4O4/c1-22-10-8-19(9-11-22)13-23(17-5-3-2-4-16(17)21)18-12-14(20)6-7-15(18)19;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXUZMVKKDXNNOAY-BTJKTKAUSA-N
XLogP4.31
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]?
The IUPAC name of (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine] (CID 12801622) is (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine] is CN1CCC2(CC1)CN(c1ccccc1F)c1cc(Cl)ccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]?
The InChIKey is XUZMVKKDXNNOAY-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H20ClFN2.C4H4O4/c1-22-10-8-19(9-11-22)13-23(17-5-3-2-4-16(17)21)18-12-14(20)6-7-15(18)19;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]?
(Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine] has a molecular weight of 446.91 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-chloro-1-(2-fluorophenyl)-1'-methylspiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 12801622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).