[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

C37H39Cl2N5O2 — CID 91014508

IUPAC[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC#Cc1ccc(OC2CCN(C(=O)N3CCN(C)CC3)CC2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C37H39Cl2N5O2/c1-3-25-7-10-34(46-29-12-15-43(16-13-29)36(45)44-19-17-42(2)18-20-44)30(21-25)35-37(24-41-33-23-28(39)8-9-32(33)37)31(11-14-40-35)26-5-4-6-27(38)22-26/h1,4-10,21-24,29,31,35,40H,11-20H2,2H3/t31-,35-,37-/m0/s1
InChIKeyDFXOZNDVTOWURJ-YJKSHLCKSA-N
MW656.66 g/mol
LogP6.66
Rot. Bonds4

About [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 91014508) has the molecular formula C37H39Cl2N5O2 and a molecular weight of 656.66 g/mol. Its IUPAC name is [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID91014508
Molecular FormulaC37H39Cl2N5O2
Molecular Weight656.66 g/mol
Exact Mass655.25
IUPAC Name[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC#Cc1ccc(OC2CCN(C(=O)N3CCN(C)CC3)CC2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C37H39Cl2N5O2/c1-3-25-7-10-34(46-29-12-15-43(16-13-29)36(45)44-19-17-42(2)18-20-44)30(21-25)35-37(24-41-33-23-28(39)8-9-32(33)37)31(11-14-40-35)26-5-4-6-27(38)22-26/h1,4-10,21-24,29,31,35,40H,11-20H2,2H3/t31-,35-,37-/m0/s1
InChIKeyDFXOZNDVTOWURJ-YJKSHLCKSA-N
XLogP6.66
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 91014508) is [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is C#Cc1ccc(OC2CCN(C(=O)N3CCN(C)CC3)CC2)c([C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)c1.
What is the InChIKey of [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DFXOZNDVTOWURJ-YJKSHLCKSA-N. The full InChI is InChI=1S/C37H39Cl2N5O2/c1-3-25-7-10-34(46-29-12-15-43(16-13-29)36(45)44-19-17-42(2)18-20-44)30(21-25)35-37(24-41-33-23-28(39)8-9-32(33)37)31(11-14-40-35)26-5-4-6-27(38)22-26/h1,4-10,21-24,29,31,35,40H,11-20H2,2H3/t31-,35-,37-/m0/s1.
What are the key properties of [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 656.66 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 91014508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).