(3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C32H31Cl2N3O3 — CID 173005103

IUPAC(3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC#Cc1ccc(OC2CCN(C)CC2)c([C@@H]2NC(=O)[C@@H](C3C=CC=C(Cl)C3)C[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C32H31Cl2N3O3/c1-3-19-7-10-28(40-23-11-13-37(2)14-12-23)24(15-19)29-32(26-9-8-22(34)17-27(26)35-31(32)39)18-25(30(38)36-29)20-5-4-6-21(33)16-20/h1,4-10,15,17,20,23,25,29H,11-14,16,18H2,2H3,(H,35,39)(H,36,38)/t20?,25-,29+,32-/m1/s1
InChIKeyQQJMMSDOKFZESK-TYHBMNLRSA-N
MW576.52 g/mol
LogP5.56
Rot. Bonds4

About (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 173005103) has the molecular formula C32H31Cl2N3O3 and a molecular weight of 576.52 g/mol. Its IUPAC name is (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID173005103
Molecular FormulaC32H31Cl2N3O3
Molecular Weight576.52 g/mol
Exact Mass575.17
IUPAC Name(3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC#Cc1ccc(OC2CCN(C)CC2)c([C@@H]2NC(=O)[C@@H](C3C=CC=C(Cl)C3)C[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C32H31Cl2N3O3/c1-3-19-7-10-28(40-23-11-13-37(2)14-12-23)24(15-19)29-32(26-9-8-22(34)17-27(26)35-31(32)39)18-25(30(38)36-29)20-5-4-6-21(33)16-20/h1,4-10,15,17,20,23,25,29H,11-14,16,18H2,2H3,(H,35,39)(H,36,38)/t20?,25-,29+,32-/m1/s1
InChIKeyQQJMMSDOKFZESK-TYHBMNLRSA-N
XLogP5.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 173005103) is (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is C#Cc1ccc(OC2CCN(C)CC2)c([C@@H]2NC(=O)[C@@H](C3C=CC=C(Cl)C3)C[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is QQJMMSDOKFZESK-TYHBMNLRSA-N. The full InChI is InChI=1S/C32H31Cl2N3O3/c1-3-19-7-10-28(40-23-11-13-37(2)14-12-23)24(15-19)29-32(26-9-8-22(34)17-27(26)35-31(32)39)18-25(30(38)36-29)20-5-4-6-21(33)16-20/h1,4-10,15,17,20,23,25,29H,11-14,16,18H2,2H3,(H,35,39)(H,36,38)/t20?,25-,29+,32-/m1/s1.
What are the key properties of (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 576.52 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 173005103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).