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

C23H24Cl2N2O2 — CID 68904501

IUPAC(3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCC(C)C[C@@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H24Cl2N2O2/c1-13(2)8-15-12-26-21(28)11-19(14-4-3-5-16(24)9-14)23(15)18-7-6-17(25)10-20(18)27-22(23)29/h3-7,9-10,13,15,19H,8,11-12H2,1-2H3,(H,26,28)(H,27,29)/t15-,19+,23-/m1/s1
InChIKeyYRXVCBXWZFVSGV-BIFSNJIPSA-N
MW431.36 g/mol
LogP5.15
Rot. Bonds3

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

(3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 68904501) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is (3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID68904501
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Name(3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCC(C)C[C@@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H24Cl2N2O2/c1-13(2)8-15-12-26-21(28)11-19(14-4-3-5-16(24)9-14)23(15)18-7-6-17(25)10-20(18)27-22(23)29/h3-7,9-10,13,15,19H,8,11-12H2,1-2H3,(H,26,28)(H,27,29)/t15-,19+,23-/m1/s1
InChIKeyYRXVCBXWZFVSGV-BIFSNJIPSA-N
XLogP5.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4'R)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91136694
(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 90990746
6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341
6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68903435
(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-ethoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione;(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-ethoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione;(3S,4'R,6'R)-6-chloro-6'-(3-chlorophenyl)-4'-ethoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione;(3R,4'S,6'S)-6-chloro-6'-(3-chlorophenyl)-4'-ethoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 159798374
(3S,4'S,6'R)-4'-but-2-en-2-yl-6-chloro-6'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68907240
6-chloro-4'-(3-chlorophenyl)-6'-(4-methylpent-1-en-2-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 69156437
6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212911
(3S,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 24994219
(3'S,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(3-fluorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212969
(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-ethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958392
6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313

Frequently Asked Questions

What is the IUPAC name of (3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 68904501) is (3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione is CC(C)C[C@@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is YRXVCBXWZFVSGV-BIFSNJIPSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-13(2)8-15-12-26-21(28)11-19(14-4-3-5-16(24)9-14)23(15)18-7-6-17(25)10-20(18)27-22(23)29/h3-7,9-10,13,15,19H,8,11-12H2,1-2H3,(H,26,28)(H,27,29)/t15-,19+,23-/m1/s1.
What are the key properties of (3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
(3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 431.36 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 68904501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).