ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate

C22H19N3O6 — CID 1418927

IUPACethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O6/c1-2-31-22(28)19-14(17-12-13(25(29)30)9-10-18(17)23-19)8-5-11-24-20(26)15-6-3-4-7-16(15)21(24)27/h3-4,6-7,9-10,12,23H,2,5,8,11H2,1H3
InChIKeyGTFWGPMLPGPXPP-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.48
Rot. Bonds7

About ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate

ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate (PubChem CID 1418927) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate
PubChem CID1418927
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Nameethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O6/c1-2-31-22(28)19-14(17-12-13(25(29)30)9-10-18(17)23-19)8-5-11-24-20(26)15-6-3-4-7-16(15)21(24)27/h3-4,6-7,9-10,12,23H,2,5,8,11H2,1H3
InChIKeyGTFWGPMLPGPXPP-UHFFFAOYSA-N
XLogP3.48
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate (CID 1418927) is ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate?
The InChIKey is GTFWGPMLPGPXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-2-31-22(28)19-14(17-12-13(25(29)30)9-10-18(17)23-19)8-5-11-24-20(26)15-6-3-4-7-16(15)21(24)27/h3-4,6-7,9-10,12,23H,2,5,8,11H2,1H3.
What are the key properties of ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate?
ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 1418927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).