(Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]

C22H23ClN2O4 — CID 12801642

IUPAC(Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]
SMILESClc1ccccc1N1CC2(CCNCC2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19ClN2.C4H4O4/c19-15-6-2-4-8-17(15)21-13-18(9-11-20-12-10-18)14-5-1-3-7-16(14)21;5-3(6)1-2-4(7)8/h1-8,20H,9-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVMDCZFPNLAQNGU-BTJKTKAUSA-N
MW414.89 g/mol
LogP3.82
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]

(Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine] (PubChem CID 12801642) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]
PubChem CID12801642
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]
SMILESClc1ccccc1N1CC2(CCNCC2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19ClN2.C4H4O4/c19-15-6-2-4-8-17(15)21-13-18(9-11-20-12-10-18)14-5-1-3-7-16(14)21;5-3(6)1-2-4(7)8/h1-8,20H,9-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVMDCZFPNLAQNGU-BTJKTKAUSA-N
XLogP3.82
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.82
H-Bond Donors ≤ 53
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;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of (Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine] (CID 12801642) is (Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine] is Clc1ccccc1N1CC2(CCNCC2)c2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]?
The InChIKey is VMDCZFPNLAQNGU-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H19ClN2.C4H4O4/c19-15-6-2-4-8-17(15)21-13-18(9-11-20-12-10-18)14-5-1-3-7-16(14)21;5-3(6)1-2-4(7)8/h1-8,20H,9-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine]?
(Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine] has a molecular weight of 414.89 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(2-chlorophenyl)spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 12801642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).