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

C22H22Cl2N2O3 — CID 90990746

IUPAC(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCC(C)OC1CNC(=O)C[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C22H22Cl2N2O3/c1-12(2)29-19-11-25-20(27)10-17(13-4-3-5-14(23)8-13)22(19)16-7-6-15(24)9-18(16)26-21(22)28/h3-9,12,17,19H,10-11H2,1-2H3,(H,25,27)(H,26,28)/t17-,19?,22?/m0/s1
InChIKeyCQLQBNWWGMFUBH-QXAHSBQVSA-N
MW433.34 g/mol
LogP4.28
Rot. Bonds3

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

(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 90990746) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is (4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID90990746
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Name(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCC(C)OC1CNC(=O)C[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C22H22Cl2N2O3/c1-12(2)29-19-11-25-20(27)10-17(13-4-3-5-14(23)8-13)22(19)16-7-6-15(24)9-18(16)26-21(22)28/h3-9,12,17,19H,10-11H2,1-2H3,(H,25,27)(H,26,28)/t17-,19?,22?/m0/s1
InChIKeyCQLQBNWWGMFUBH-QXAHSBQVSA-N
XLogP4.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
(4'R)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91136694
(3R,4'S,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-methylpropyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68904501
6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341
6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68908407
(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-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313
(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
6-chloro-4'-(3-chlorophenyl)-6'-(4-methylpent-1-en-2-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 69156437
(3S,4'R,6'S)-6-chloro-6'-(2-chlorophenyl)-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958160
(3'S,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(3-fluorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212969

Frequently Asked Questions

What is the IUPAC name of (4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 90990746) is (4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione is CC(C)OC1CNC(=O)C[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is CQLQBNWWGMFUBH-QXAHSBQVSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c1-12(2)29-19-11-25-20(27)10-17(13-4-3-5-14(23)8-13)22(19)16-7-6-15(24)9-18(16)26-21(22)28/h3-9,12,17,19H,10-11H2,1-2H3,(H,25,27)(H,26,28)/t17-,19?,22?/m0/s1.
What are the key properties of (4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione?
(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 433.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 90990746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).