methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C20H21N3O7 — CID 55514582

IUPACmethyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H21N3O7/c1-30-20(27)15-9-11-5-2-3-7-13(11)22(15)16(24)10-21-18(25)12-6-4-8-14(23(28)29)17(12)19(21)26/h4,6,8,11,13,15H,2-3,5,7,9-10H2,1H3
InChIKeyDDLWJYYAYCQQJQ-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.52
Rot. Bonds4

About methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55514582) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55514582
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Namemethyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H21N3O7/c1-30-20(27)15-9-11-5-2-3-7-13(11)22(15)16(24)10-21-18(25)12-6-4-8-14(23(28)29)17(12)19(21)26/h4,6,8,11,13,15H,2-3,5,7,9-10H2,1H3
InChIKeyDDLWJYYAYCQQJQ-UHFFFAOYSA-N
XLogP1.52
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55514582) is methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is DDLWJYYAYCQQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-30-20(27)15-9-11-5-2-3-7-13(11)22(15)16(24)10-21-18(25)12-6-4-8-14(23(28)29)17(12)19(21)26/h4,6,8,11,13,15H,2-3,5,7,9-10H2,1H3.
What are the key properties of methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 415.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55514582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).