(5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one

C18H14ClIN2O — CID 102198835

IUPAC(5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)N1c1ccc(I)cc1
InChIInChI=1S/C18H14ClIN2O/c19-11-1-6-16-14(9-11)15(10-21-16)17-7-8-18(23)22(17)13-4-2-12(20)3-5-13/h1-6,9-10,17,21H,7-8H2/t17-/m0/s1
InChIKeyGIXUAEBLBYBFPX-KRWDZBQOSA-N
MW436.68 g/mol
LogP5.29
Rot. Bonds2

About (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one

(5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one (PubChem CID 102198835) has the molecular formula C18H14ClIN2O and a molecular weight of 436.68 g/mol. Its IUPAC name is (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one
PubChem CID102198835
Molecular FormulaC18H14ClIN2O
Molecular Weight436.68 g/mol
Exact Mass435.98
IUPAC Name(5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)N1c1ccc(I)cc1
InChIInChI=1S/C18H14ClIN2O/c19-11-1-6-16-14(9-11)15(10-21-16)17-7-8-18(23)22(17)13-4-2-12(20)3-5-13/h1-6,9-10,17,21H,7-8H2/t17-/m0/s1
InChIKeyGIXUAEBLBYBFPX-KRWDZBQOSA-N
XLogP5.29
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one (CID 102198835) is (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one is O=C1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)N1c1ccc(I)cc1.
What is the InChIKey of (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one?
The InChIKey is GIXUAEBLBYBFPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14ClIN2O/c19-11-1-6-16-14(9-11)15(10-21-16)17-7-8-18(23)22(17)13-4-2-12(20)3-5-13/h1-6,9-10,17,21H,7-8H2/t17-/m0/s1.
What are the key properties of (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one?
(5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one has a molecular weight of 436.68 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(5-chloro-1H-indol-3-yl)-1-(4-iodophenyl)pyrrolidin-2-one is sourced from PubChem (CID 102198835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).