(3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione

C23H22Cl2N2O2 — CID 91178130

IUPAC(3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCC=C(C)N1CC[C@]2(C(=O)Nc3cccc(Cl)c32)[C@H](c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C23H22Cl2N2O2/c1-3-14(2)27-11-10-23(21-18(25)8-5-9-19(21)26-22(23)29)17(13-20(27)28)15-6-4-7-16(24)12-15/h3-9,12,17H,10-11,13H2,1-2H3,(H,26,29)/t17-,23-/m0/s1
InChIKeyZWNJSANERLFSPZ-SBUREZEXSA-N
MW429.35 g/mol
LogP5.51
Rot. Bonds2

About (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione

(3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (PubChem CID 91178130) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.

Molecular Properties

Compound Name(3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
PubChem CID91178130
Molecular FormulaC23H22Cl2N2O2
Molecular Weight429.35 g/mol
Exact Mass428.11
IUPAC Name(3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
SMILESCC=C(C)N1CC[C@]2(C(=O)Nc3cccc(Cl)c32)[C@H](c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C23H22Cl2N2O2/c1-3-14(2)27-11-10-23(21-18(25)8-5-9-19(21)26-22(23)29)17(13-20(27)28)15-6-4-7-16(24)12-15/h3-9,12,17H,10-11,13H2,1-2H3,(H,26,29)/t17-,23-/m0/s1
InChIKeyZWNJSANERLFSPZ-SBUREZEXSA-N
XLogP5.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The IUPAC name of (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione (CID 91178130) is (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione.
What is the SMILES notation for (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The canonical SMILES for (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione is CC=C(C)N1CC[C@]2(C(=O)Nc3cccc(Cl)c32)[C@H](c2cccc(Cl)c2)CC1=O.
What is the InChIKey of (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
The InChIKey is ZWNJSANERLFSPZ-SBUREZEXSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c1-3-14(2)27-11-10-23(21-18(25)8-5-9-19(21)26-22(23)29)17(13-20(27)28)15-6-4-7-16(24)12-15/h3-9,12,17H,10-11,13H2,1-2H3,(H,26,29)/t17-,23-/m0/s1.
What are the key properties of (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione?
(3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione has a molecular weight of 429.35 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S)-1'-but-2-en-2-yl-4-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione is sourced from PubChem (CID 91178130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).