(E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole

C23H24ClN3O4 — CID 14032529

IUPAC(E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole
SMILESCN1CCC(c2nn(-c3ccc(Cl)cc3)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20ClN3.C4H4O4/c1-22-12-10-14(11-13-22)19-17-4-2-3-5-18(17)23(21-19)16-8-6-15(20)7-9-16;5-3(6)1-2-4(7)8/h2-9,14H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBIDVLIODKUSSBU-WLHGVMLRSA-N
MW441.92 g/mol
LogP4.20
Rot. Bonds4

About (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole

(E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole (PubChem CID 14032529) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole
PubChem CID14032529
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name(E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole
SMILESCN1CCC(c2nn(-c3ccc(Cl)cc3)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20ClN3.C4H4O4/c1-22-12-10-14(11-13-22)19-17-4-2-3-5-18(17)23(21-19)16-8-6-15(20)7-9-16;5-3(6)1-2-4(7)8/h2-9,14H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBIDVLIODKUSSBU-WLHGVMLRSA-N
XLogP4.20
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole
CID 70358269
4-[1-(4-fluorophenyl)indazol-3-yl]piperidine-1-carboxamide
CID 14032641
1-benzyl-3-(1-methylpiperidin-4-yl)indazole;hydrobromide
CID 14032592
[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid
CID 67638184
1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone
CID 14032651
[1-(4-chlorophenyl)indazol-3-yl]methanol
CID 69192463
4-[1-(2-carbamoylphenyl)indazol-3-yl]piperidine-1-carboxamide
CID 23048188
3-amino-1-[4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 88905294
3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole
CID 177255693
3-(chloromethyl)-1-(4-chlorophenyl)indazole
CID 69193240
3-(4-chlorophenyl)-1-phenylindazole
CID 102190683
phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride
CID 14032620

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole?
The IUPAC name of (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole (CID 14032529) is (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole?
The canonical SMILES for (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole is CN1CCC(c2nn(-c3ccc(Cl)cc3)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole?
The InChIKey is BIDVLIODKUSSBU-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H20ClN3.C4H4O4/c1-22-12-10-14(11-13-22)19-17-4-2-3-5-18(17)23(21-19)16-8-6-15(20)7-9-16;5-3(6)1-2-4(7)8/h2-9,14H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole?
(E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole has a molecular weight of 441.92 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)indazole is sourced from PubChem (CID 14032529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).