methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate

C19H28N2O4 — CID 22247299

IUPACmethyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate
SMILESCCCCCCCCN1CCc2cc(C(=O)OC)c(C)c([N+](=O)[O-])c21
InChIInChI=1S/C19H28N2O4/c1-4-5-6-7-8-9-11-20-12-10-15-13-16(19(22)25-3)14(2)17(18(15)20)21(23)24/h13H,4-12H2,1-3H3
InChIKeyVLEMMABYALUDEV-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.41
Rot. Bonds9

About methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate

methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate (PubChem CID 22247299) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate
PubChem CID22247299
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namemethyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate
SMILESCCCCCCCCN1CCc2cc(C(=O)OC)c(C)c([N+](=O)[O-])c21
InChIInChI=1S/C19H28N2O4/c1-4-5-6-7-8-9-11-20-12-10-15-13-16(19(22)25-3)14(2)17(18(15)20)21(23)24/h13H,4-12H2,1-3H3
InChIKeyVLEMMABYALUDEV-UHFFFAOYSA-N
XLogP4.41
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate (CID 22247299) is methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate is CCCCCCCCN1CCc2cc(C(=O)OC)c(C)c([N+](=O)[O-])c21.
What is the InChIKey of methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is VLEMMABYALUDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-5-6-7-8-9-11-20-12-10-15-13-16(19(22)25-3)14(2)17(18(15)20)21(23)24/h13H,4-12H2,1-3H3.
What are the key properties of methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate?
methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 22247299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).