4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C31H29Cl2FN4O3 — CID 74928537

IUPAC4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESCC(=O)N1CCN(c2ccc(Cl)cc2C2CC(=O)NC(c3cc(F)ccc3C)C23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C31H29Cl2FN4O3/c1-17-3-6-21(34)15-22(17)29-31(24-7-4-20(33)14-26(24)35-30(31)41)25(16-28(40)36-29)23-13-19(32)5-8-27(23)38-11-9-37(10-12-38)18(2)39/h3-8,13-15,25,29H,9-12,16H2,1-2H3,(H,35,41)(H,36,40)
InChIKeyCLWMDEQLFQXRNF-UHFFFAOYSA-N
MW595.50 g/mol
LogP5.34
Rot. Bonds3

About 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 74928537) has the molecular formula C31H29Cl2FN4O3 and a molecular weight of 595.50 g/mol. Its IUPAC name is 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID74928537
Molecular FormulaC31H29Cl2FN4O3
Molecular Weight595.50 g/mol
Exact Mass594.16
IUPAC Name4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESCC(=O)N1CCN(c2ccc(Cl)cc2C2CC(=O)NC(c3cc(F)ccc3C)C23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C31H29Cl2FN4O3/c1-17-3-6-21(34)15-22(17)29-31(24-7-4-20(33)14-26(24)35-30(31)41)25(16-28(40)36-29)23-13-19(32)5-8-27(23)38-11-9-37(10-12-38)18(2)39/h3-8,13-15,25,29H,9-12,16H2,1-2H3,(H,35,41)(H,36,40)
InChIKeyCLWMDEQLFQXRNF-UHFFFAOYSA-N
XLogP5.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 74928537) is 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is CC(=O)N1CCN(c2ccc(Cl)cc2C2CC(=O)NC(c3cc(F)ccc3C)C23C(=O)Nc2cc(Cl)ccc23)CC1.
What is the InChIKey of 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is CLWMDEQLFQXRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O3/c1-17-3-6-21(34)15-22(17)29-31(24-7-4-20(33)14-26(24)35-30(31)41)25(16-28(40)36-29)23-13-19(32)5-8-27(23)38-11-9-37(10-12-38)18(2)39/h3-8,13-15,25,29H,9-12,16H2,1-2H3,(H,35,41)(H,36,40).
What are the key properties of 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 595.50 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 74928537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).