methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C27H32N2O6 — CID 129040913

IUPACmethyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c([N+](=O)[O-])c2[nH]cc(C)c2c1-c1ccc2c(c1C)CCCO2
InChIInChI=1S/C27H32N2O6/c1-14-13-28-23-20(14)22(18-10-11-19-17(15(18)2)9-8-12-34-19)21(16(3)24(23)29(31)32)25(26(30)33-7)35-27(4,5)6/h10-11,13,25,28H,8-9,12H2,1-7H3
InChIKeyIYJOFUUACAYBHC-UHFFFAOYSA-N
MW480.56 g/mol
LogP6.02
Rot. Bonds5

About methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129040913) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID129040913
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Namemethyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c([N+](=O)[O-])c2[nH]cc(C)c2c1-c1ccc2c(c1C)CCCO2
InChIInChI=1S/C27H32N2O6/c1-14-13-28-23-20(14)22(18-10-11-19-17(15(18)2)9-8-12-34-19)21(16(3)24(23)29(31)32)25(26(30)33-7)35-27(4,5)6/h10-11,13,25,28H,8-9,12H2,1-7H3
InChIKeyIYJOFUUACAYBHC-UHFFFAOYSA-N
XLogP6.02
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129040913) is methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)c([N+](=O)[O-])c2[nH]cc(C)c2c1-c1ccc2c(c1C)CCCO2.
What is the InChIKey of methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is IYJOFUUACAYBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-14-13-28-23-20(14)22(18-10-11-19-17(15(18)2)9-8-12-34-19)21(16(3)24(23)29(31)32)25(26(30)33-7)35-27(4,5)6/h10-11,13,25,28H,8-9,12H2,1-7H3.
What are the key properties of methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 480.56 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129040913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).