ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate

C30H33Cl2N3O3 — CID 6216214

IUPACethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCCC3C2c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H33Cl2N3O3/c1-2-38-30(37)23-6-4-16-34(18-23)19-27(36)35-29(21-10-14-25(32)15-11-21)26-7-3-5-22(28(26)33-35)17-20-8-12-24(31)13-9-20/h8-15,17,23,26,29H,2-7,16,18-19H2,1H3/b22-17+
InChIKeyCMCLTKJWFAVHRT-OQKWZONESA-N
MW554.52 g/mol
LogP6.39
Rot. Bonds6

About ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate

ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 6216214) has the molecular formula C30H33Cl2N3O3 and a molecular weight of 554.52 g/mol. Its IUPAC name is ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID6216214
Molecular FormulaC30H33Cl2N3O3
Molecular Weight554.52 g/mol
Exact Mass553.19
IUPAC Nameethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCCC3C2c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H33Cl2N3O3/c1-2-38-30(37)23-6-4-16-34(18-23)19-27(36)35-29(21-10-14-25(32)15-11-21)26-7-3-5-22(28(26)33-35)17-20-8-12-24(31)13-9-20/h8-15,17,23,26,29H,2-7,16,18-19H2,1H3/b22-17+
InChIKeyCMCLTKJWFAVHRT-OQKWZONESA-N
XLogP6.39
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 6216214) is ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCCC3C2c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is CMCLTKJWFAVHRT-OQKWZONESA-N. The full InChI is InChI=1S/C30H33Cl2N3O3/c1-2-38-30(37)23-6-4-16-34(18-23)19-27(36)35-29(21-10-14-25(32)15-11-21)26-7-3-5-22(28(26)33-35)17-20-8-12-24(31)13-9-20/h8-15,17,23,26,29H,2-7,16,18-19H2,1H3/b22-17+.
What are the key properties of ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 554.52 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 6216214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).