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

C35H38Cl2IN5O2 — CID 150566021

IUPAC[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCC(Oc3ccc(I)cc3[C@@H]3NCC[C@@H](c4cccc(Cl)c4)[C@]34C=Nc3cc(Cl)ccc34)CC2)CC1
InChIInChI=1S/C35H38Cl2IN5O2/c1-41-15-17-43(18-16-41)34(44)42-13-10-27(11-14-42)45-32-8-6-26(38)21-28(32)33-35(22-40-31-20-25(37)5-7-30(31)35)29(9-12-39-33)23-3-2-4-24(36)19-23/h2-8,19-22,27,29,33,39H,9-18H2,1H3/t29-,33-,35-/m0/s1
InChIKeyIKVQVEXXBNGQFA-YDACMNAQSA-N
MW758.53 g/mol
LogP7.28
Rot. Bonds4

About [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]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-iodophenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 150566021) has the molecular formula C35H38Cl2IN5O2 and a molecular weight of 758.53 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-iodophenoxy]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-iodophenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID150566021
Molecular FormulaC35H38Cl2IN5O2
Molecular Weight758.53 g/mol
Exact Mass757.14
IUPAC Name[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCC(Oc3ccc(I)cc3[C@@H]3NCC[C@@H](c4cccc(Cl)c4)[C@]34C=Nc3cc(Cl)ccc34)CC2)CC1
InChIInChI=1S/C35H38Cl2IN5O2/c1-41-15-17-43(18-16-41)34(44)42-13-10-27(11-14-42)45-32-8-6-26(38)21-28(32)33-35(22-40-31-20-25(37)5-7-30(31)35)29(9-12-39-33)23-3-2-4-24(36)19-23/h2-8,19-22,27,29,33,39H,9-18H2,1H3/t29-,33-,35-/m0/s1
InChIKeyIKVQVEXXBNGQFA-YDACMNAQSA-N
XLogP7.28
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.53
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-iodophenoxy]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-iodophenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 150566021) is [4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]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-iodophenoxy]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-iodophenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCC(Oc3ccc(I)cc3[C@@H]3NCC[C@@H](c4cccc(Cl)c4)[C@]34C=Nc3cc(Cl)ccc34)CC2)CC1.
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-iodophenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IKVQVEXXBNGQFA-YDACMNAQSA-N. The full InChI is InChI=1S/C35H38Cl2IN5O2/c1-41-15-17-43(18-16-41)34(44)42-13-10-27(11-14-42)45-32-8-6-26(38)21-28(32)33-35(22-40-31-20-25(37)5-7-30(31)35)29(9-12-39-33)23-3-2-4-24(36)19-23/h2-8,19-22,27,29,33,39H,9-18H2,1H3/t29-,33-,35-/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-iodophenoxy]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-iodophenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 758.53 g/mol, XLogP of 7.28, 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-iodophenoxy]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 150566021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).