(3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione

C12H9ClN2O2 — CID 124677171

IUPAC(3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](c2c[nH]c3cc(Cl)ccc23)C(=O)N1
InChIInChI=1S/C12H9ClN2O2/c13-6-1-2-7-9(5-14-10(7)3-6)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m0/s1
InChIKeyAHVPBZIGWCANAK-QMMMGPOBSA-N
MW248.67 g/mol
LogP1.95
Rot. Bonds1

About (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione

(3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 124677171) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID124677171
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name(3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](c2c[nH]c3cc(Cl)ccc23)C(=O)N1
InChIInChI=1S/C12H9ClN2O2/c13-6-1-2-7-9(5-14-10(7)3-6)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m0/s1
InChIKeyAHVPBZIGWCANAK-QMMMGPOBSA-N
XLogP1.95
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione (CID 124677171) is (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione is O=C1C[C@@H](c2c[nH]c3cc(Cl)ccc23)C(=O)N1.
What is the InChIKey of (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is AHVPBZIGWCANAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-6-1-2-7-9(5-14-10(7)3-6)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m0/s1.
What are the key properties of (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione?
(3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 248.67 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-chloro-1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 124677171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).