(2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione

C26H20ClNO3 — CID 134950718

IUPAC(2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione
SMILESCC(=O)N1c2ccc(Cl)cc2C(=O)[C@]12C(=O)C[C@H](c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C26H20ClNO3/c1-16(29)28-22-13-12-19(27)14-21(22)25(31)26(28)23(30)15-20(17-8-4-2-5-9-17)24(26)18-10-6-3-7-11-18/h2-14,20,24H,15H2,1H3/t20-,24-,26-/m1/s1
InChIKeyCYSRDMJZZNWJAQ-OLLUBJOZSA-N
MW429.90 g/mol
LogP5.17
Rot. Bonds2

About (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione

(2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione (PubChem CID 134950718) has the molecular formula C26H20ClNO3 and a molecular weight of 429.90 g/mol. Its IUPAC name is (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione.

Molecular Properties

Compound Name(2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione
PubChem CID134950718
Molecular FormulaC26H20ClNO3
Molecular Weight429.90 g/mol
Exact Mass429.11
IUPAC Name(2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione
SMILESCC(=O)N1c2ccc(Cl)cc2C(=O)[C@]12C(=O)C[C@H](c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C26H20ClNO3/c1-16(29)28-22-13-12-19(27)14-21(22)25(31)26(28)23(30)15-20(17-8-4-2-5-9-17)24(26)18-10-6-3-7-11-18/h2-14,20,24H,15H2,1H3/t20-,24-,26-/m1/s1
InChIKeyCYSRDMJZZNWJAQ-OLLUBJOZSA-N
XLogP5.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione?
The IUPAC name of (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione (CID 134950718) is (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione.
What is the SMILES notation for (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione?
The canonical SMILES for (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione is CC(=O)N1c2ccc(Cl)cc2C(=O)[C@]12C(=O)C[C@H](c1ccccc1)[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione?
The InChIKey is CYSRDMJZZNWJAQ-OLLUBJOZSA-N. The full InChI is InChI=1S/C26H20ClNO3/c1-16(29)28-22-13-12-19(27)14-21(22)25(31)26(28)23(30)15-20(17-8-4-2-5-9-17)24(26)18-10-6-3-7-11-18/h2-14,20,24H,15H2,1H3/t20-,24-,26-/m1/s1.
What are the key properties of (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione?
(2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione has a molecular weight of 429.90 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione is sourced from PubChem (CID 134950718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).