ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate

C13H13IN2O4S — CID 177161461

IUPACethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate
SMILESCCOC(=O)C(Cc1cccc2ccn(SI)c12)[N+](=O)[O-]
InChIInChI=1S/C13H13IN2O4S/c1-2-20-13(17)11(16(18)19)8-10-5-3-4-9-6-7-15(21-14)12(9)10/h3-7,11H,2,8H2,1H3
InChIKeySHXUZJWRXAKWRU-UHFFFAOYSA-N
MW420.23 g/mol
LogP3.24
Rot. Bonds6

About ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate

ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate (PubChem CID 177161461) has the molecular formula C13H13IN2O4S and a molecular weight of 420.23 g/mol. Its IUPAC name is ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate.

Molecular Properties

Compound Nameethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate
PubChem CID177161461
Molecular FormulaC13H13IN2O4S
Molecular Weight420.23 g/mol
Exact Mass419.96
IUPAC Nameethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate
SMILESCCOC(=O)C(Cc1cccc2ccn(SI)c12)[N+](=O)[O-]
InChIInChI=1S/C13H13IN2O4S/c1-2-20-13(17)11(16(18)19)8-10-5-3-4-9-6-7-15(21-14)12(9)10/h3-7,11H,2,8H2,1H3
InChIKeySHXUZJWRXAKWRU-UHFFFAOYSA-N
XLogP3.24
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate
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ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
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ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
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ethyl 5-naphthalen-1-yl-4-nitropentanoate
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ethyl 3-(7-ethylindol-1-yl)propanoate
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ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
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ethyl 4-methyl-2-nitropent-4-enoate
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ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate
CID 176628872

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate?
The IUPAC name of ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate (CID 177161461) is ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate.
What is the SMILES notation for ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate?
The canonical SMILES for ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate is CCOC(=O)C(Cc1cccc2ccn(SI)c12)[N+](=O)[O-].
What is the InChIKey of ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate?
The InChIKey is SHXUZJWRXAKWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O4S/c1-2-20-13(17)11(16(18)19)8-10-5-3-4-9-6-7-15(21-14)12(9)10/h3-7,11H,2,8H2,1H3.
What are the key properties of ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate?
ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate has a molecular weight of 420.23 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-iodosulfanylindol-7-yl)-2-nitropropanoate is sourced from PubChem (CID 177161461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).