(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one

C14H9ClINO3S — CID 2221766

IUPAC(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one
SMILESO=C(C[C@]1(O)C(=O)Nc2ccc(I)cc21)c1ccc(Cl)s1
InChIInChI=1S/C14H9ClINO3S/c15-12-4-3-11(21-12)10(18)6-14(20)8-5-7(16)1-2-9(8)17-13(14)19/h1-5,20H,6H2,(H,17,19)/t14-/m1/s1
InChIKeyJIMSHFDHLGFORG-CQSZACIVSA-N
MW433.65 g/mol
LogP3.42
Rot. Bonds3

About (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one

(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one (PubChem CID 2221766) has the molecular formula C14H9ClINO3S and a molecular weight of 433.65 g/mol. Its IUPAC name is (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one
PubChem CID2221766
Molecular FormulaC14H9ClINO3S
Molecular Weight433.65 g/mol
Exact Mass432.90
IUPAC Name(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one
SMILESO=C(C[C@]1(O)C(=O)Nc2ccc(I)cc21)c1ccc(Cl)s1
InChIInChI=1S/C14H9ClINO3S/c15-12-4-3-11(21-12)10(18)6-14(20)8-5-7(16)1-2-9(8)17-13(14)19/h1-5,20H,6H2,(H,17,19)/t14-/m1/s1
InChIKeyJIMSHFDHLGFORG-CQSZACIVSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one?
The IUPAC name of (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one (CID 2221766) is (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one.
What is the SMILES notation for (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one?
The canonical SMILES for (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one is O=C(C[C@]1(O)C(=O)Nc2ccc(I)cc21)c1ccc(Cl)s1.
What is the InChIKey of (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one?
The InChIKey is JIMSHFDHLGFORG-CQSZACIVSA-N. The full InChI is InChI=1S/C14H9ClINO3S/c15-12-4-3-11(21-12)10(18)6-14(20)8-5-7(16)1-2-9(8)17-13(14)19/h1-5,20H,6H2,(H,17,19)/t14-/m1/s1.
What are the key properties of (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one?
(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one has a molecular weight of 433.65 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one is sourced from PubChem (CID 2221766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).