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

C14H9ClN2O5S — CID 2966203

IUPAC3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one
SMILESO=C(CC1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21)c1ccc(Cl)s1
InChIInChI=1S/C14H9ClN2O5S/c15-12-4-3-11(23-12)10(18)6-14(20)8-5-7(17(21)22)1-2-9(8)16-13(14)19/h1-5,20H,6H2,(H,16,19)
InChIKeyHPOVKSAVNSBYHX-UHFFFAOYSA-N
MW352.76 g/mol
LogP2.72
Rot. Bonds4

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

3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one (PubChem CID 2966203) has the molecular formula C14H9ClN2O5S and a molecular weight of 352.76 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one
PubChem CID2966203
Molecular FormulaC14H9ClN2O5S
Molecular Weight352.76 g/mol
Exact Mass351.99
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one
SMILESO=C(CC1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21)c1ccc(Cl)s1
InChIInChI=1S/C14H9ClN2O5S/c15-12-4-3-11(23-12)10(18)6-14(20)8-5-7(17(21)22)1-2-9(8)16-13(14)19/h1-5,20H,6H2,(H,16,19)
InChIKeyHPOVKSAVNSBYHX-UHFFFAOYSA-N
XLogP2.72
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
CID 2965858
(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-iodo-1H-indol-2-one
CID 2221766
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 2898684
(3R)-5-fluoro-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502316
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
2-(2-chloro-4-nitrophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2510894
4-chloro-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one
CID 2976345
(3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 1421987
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4192619
(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502313

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one (CID 2966203) is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one is O=C(CC1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21)c1ccc(Cl)s1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one?
The InChIKey is HPOVKSAVNSBYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O5S/c15-12-4-3-11(23-12)10(18)6-14(20)8-5-7(17(21)22)1-2-9(8)16-13(14)19/h1-5,20H,6H2,(H,16,19).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one?
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one has a molecular weight of 352.76 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one is sourced from PubChem (CID 2966203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).