[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C20H18N2O7S — CID 3649129

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)c[nH]c12
InChIInChI=1S/C20H18N2O7S/c1-3-12-5-4-6-14-15(10-21-19(12)14)17(23)11-29-20(24)13-7-8-18(30(2,27)28)16(9-13)22(25)26/h4-10,21H,3,11H2,1-2H3
InChIKeyVEUNARRNXPNSEB-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.08
Rot. Bonds7

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 3649129) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID3649129
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)c[nH]c12
InChIInChI=1S/C20H18N2O7S/c1-3-12-5-4-6-14-15(10-21-19(12)14)17(23)11-29-20(24)13-7-8-18(30(2,27)28)16(9-13)22(25)26/h4-10,21H,3,11H2,1-2H3
InChIKeyVEUNARRNXPNSEB-UHFFFAOYSA-N
XLogP3.08
TPSA136.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

CID 2472353
CID 2472353
CID 2472581
CID 2472581
CID 2499208
CID 2499208
CID 2503118
CID 2503118
CID 2689569
CID 2689569
CID 2161142
CID 2161142
CID 4833787
CID 4833787
CID 8852230
CID 8852230
CID 2438263
CID 2438263
CID 146164608
CID 146164608
CID 146164616
CID 146164616
CID 2411187
CID 2411187

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 3649129) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CCc1cccc2c(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is VEUNARRNXPNSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-3-12-5-4-6-14-15(10-21-19(12)14)17(23)11-29-20(24)13-7-8-18(30(2,27)28)16(9-13)22(25)26/h4-10,21H,3,11H2,1-2H3.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 430.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 3649129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).