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

C29H31Cl2N3O3 — CID 6216213

IUPACmethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCCC3C2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31Cl2N3O3/c1-37-29(36)21-13-15-33(16-14-21)18-26(35)34-28(20-7-11-24(31)12-8-20)25-4-2-3-22(27(25)32-34)17-19-5-9-23(30)10-6-19/h5-12,17,21,25,28H,2-4,13-16,18H2,1H3/b22-17+
InChIKeyJIOMKYCHPCDJIQ-OQKWZONESA-N
MW540.49 g/mol
LogP6.00
Rot. Bonds5

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

methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 6216213) has the molecular formula C29H31Cl2N3O3 and a molecular weight of 540.49 g/mol. Its IUPAC name is methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID6216213
Molecular FormulaC29H31Cl2N3O3
Molecular Weight540.49 g/mol
Exact Mass539.17
IUPAC Namemethyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCCC3C2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31Cl2N3O3/c1-37-29(36)21-13-15-33(16-14-21)18-26(35)34-28(20-7-11-24(31)12-8-20)25-4-2-3-22(27(25)32-34)17-19-5-9-23(30)10-6-19/h5-12,17,21,25,28H,2-4,13-16,18H2,1H3/b22-17+
InChIKeyJIOMKYCHPCDJIQ-OQKWZONESA-N
XLogP6.00
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 6216213) is methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)N2N=C3/C(=C/c4ccc(Cl)cc4)CCCC3C2c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is JIOMKYCHPCDJIQ-OQKWZONESA-N. The full InChI is InChI=1S/C29H31Cl2N3O3/c1-37-29(36)21-13-15-33(16-14-21)18-26(35)34-28(20-7-11-24(31)12-8-20)25-4-2-3-22(27(25)32-34)17-19-5-9-23(30)10-6-19/h5-12,17,21,25,28H,2-4,13-16,18H2,1H3/b22-17+.
What are the key properties of methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 540.49 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 6216213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).