(3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione

C25H22Cl2N2O2 — CID 70998428

IUPAC(3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESO=C1C[C@H](C2C=CC=CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H](c2cccc(Cl)c2)CN1
InChIInChI=1S/C25H22Cl2N2O2/c26-17-8-4-7-16(11-17)21-14-28-23(30)13-20(15-5-2-1-3-6-15)25(21)19-10-9-18(27)12-22(19)29-24(25)31/h1-5,7-12,15,20-21H,6,13-14H2,(H,28,30)(H,29,31)/t15?,20-,21+,25-/m1/s1
InChIKeyGEXROCGUPQKWBI-QIMADEKVSA-N
MW453.37 g/mol
LogP5.24
Rot. Bonds2

About (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione

(3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 70998428) has the molecular formula C25H22Cl2N2O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID70998428
Molecular FormulaC25H22Cl2N2O2
Molecular Weight453.37 g/mol
Exact Mass452.11
IUPAC Name(3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESO=C1C[C@H](C2C=CC=CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H](c2cccc(Cl)c2)CN1
InChIInChI=1S/C25H22Cl2N2O2/c26-17-8-4-7-16(11-17)21-14-28-23(30)13-20(15-5-2-1-3-6-15)25(21)19-10-9-18(27)12-22(19)29-24(25)31/h1-5,7-12,15,20-21H,6,13-14H2,(H,28,30)(H,29,31)/t15?,20-,21+,25-/m1/s1
InChIKeyGEXROCGUPQKWBI-QIMADEKVSA-N
XLogP5.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione 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 (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 70998428) is (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione is O=C1C[C@H](C2C=CC=CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H](c2cccc(Cl)c2)CN1.
What is the InChIKey of (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is GEXROCGUPQKWBI-QIMADEKVSA-N. The full InChI is InChI=1S/C25H22Cl2N2O2/c26-17-8-4-7-16(11-17)21-14-28-23(30)13-20(15-5-2-1-3-6-15)25(21)19-10-9-18(27)12-22(19)29-24(25)31/h1-5,7-12,15,20-21H,6,13-14H2,(H,28,30)(H,29,31)/t15?,20-,21+,25-/m1/s1.
What are the key properties of (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione?
(3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 453.37 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'R,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-cyclohexa-2,4-dien-1-ylspiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 70998428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).