ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate

C34H35Cl2N3O3 — CID 126617203

IUPACethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nn(C3CC3)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C34H35Cl2N3O3/c1-2-42-32(41)16-15-31(40)38-19-17-24(18-20-38)34-29-21-25(7-14-30(29)39(37-34)28-12-13-28)33(22-3-8-26(35)9-4-22)23-5-10-27(36)11-6-23/h3-11,14,21,24,28,33H,2,12-13,15-20H2,1H3
InChIKeyYQEACWQXECIZKO-UHFFFAOYSA-N
MW604.58 g/mol
LogP7.91
Rot. Bonds9

About ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 126617203) has the molecular formula C34H35Cl2N3O3 and a molecular weight of 604.58 g/mol. Its IUPAC name is ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID126617203
Molecular FormulaC34H35Cl2N3O3
Molecular Weight604.58 g/mol
Exact Mass603.21
IUPAC Nameethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nn(C3CC3)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C34H35Cl2N3O3/c1-2-42-32(41)16-15-31(40)38-19-17-24(18-20-38)34-29-21-25(7-14-30(29)39(37-34)28-12-13-28)33(22-3-8-26(35)9-4-22)23-5-10-27(36)11-6-23/h3-11,14,21,24,28,33H,2,12-13,15-20H2,1H3
InChIKeyYQEACWQXECIZKO-UHFFFAOYSA-N
XLogP7.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzoic acid
CID 126617173
4-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pentan-1-one
CID 120562532
ethyl 4-[4-[(2,2-diphenylacetyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 108559440
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate
CID 121114843
ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
CID 42760340
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 108568978
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
ethyl 4-oxo-4-[4-(pyridin-4-ylcarbamoyl)piperidin-1-yl]butanoate
CID 139642128
ethyl 4-oxo-4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidin-1-yl]butanoate
CID 108560175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate (CID 126617203) is ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(c2nn(C3CC3)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is YQEACWQXECIZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O3/c1-2-42-32(41)16-15-31(40)38-19-17-24(18-20-38)34-29-21-25(7-14-30(29)39(37-34)28-12-13-28)33(22-3-8-26(35)9-4-22)23-5-10-27(36)11-6-23/h3-11,14,21,24,28,33H,2,12-13,15-20H2,1H3.
What are the key properties of ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 604.58 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 126617203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).