methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate

C29H38N4O6 — CID 159009427

IUPACmethane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate
SMILESC.COC(=O)c1cc(N)cc2cc(C(C)(C)C)[nH]c12.COC(=O)c1cc([N+](=O)[O-])cc2cc(C(C)(C)C)[nH]c12
InChIInChI=1S/C14H16N2O4.C14H18N2O2.CH4/c1-14(2,3)11-6-8-5-9(16(18)19)7-10(12(8)15-11)13(17)20-4;1-14(2,3)11-6-8-5-9(15)7-10(12(8)16-11)13(17)18-4;/h5-7,15H,1-4H3;5-7,16H,15H2,1-4H3;1H4
InChIKeyJSIBFMARIQYDAU-UHFFFAOYSA-N
MW538.65 g/mol
LogP6.63
Rot. Bonds3

About methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate

methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate (PubChem CID 159009427) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate
PubChem CID159009427
Molecular FormulaC29H38N4O6
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Namemethane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate
SMILESC.COC(=O)c1cc(N)cc2cc(C(C)(C)C)[nH]c12.COC(=O)c1cc([N+](=O)[O-])cc2cc(C(C)(C)C)[nH]c12
InChIInChI=1S/C14H16N2O4.C14H18N2O2.CH4/c1-14(2,3)11-6-8-5-9(16(18)19)7-10(12(8)15-11)13(17)20-4;1-14(2,3)11-6-8-5-9(15)7-10(12(8)16-11)13(17)18-4;/h5-7,15H,1-4H3;5-7,16H,15H2,1-4H3;1H4
InChIKeyJSIBFMARIQYDAU-UHFFFAOYSA-N
XLogP6.63
TPSA153.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate?
The IUPAC name of methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate (CID 159009427) is methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate.
What is the SMILES notation for methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate?
The canonical SMILES for methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate is C.COC(=O)c1cc(N)cc2cc(C(C)(C)C)[nH]c12.COC(=O)c1cc([N+](=O)[O-])cc2cc(C(C)(C)C)[nH]c12.
What is the InChIKey of methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate?
The InChIKey is JSIBFMARIQYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4.C14H18N2O2.CH4/c1-14(2,3)11-6-8-5-9(16(18)19)7-10(12(8)15-11)13(17)20-4;1-14(2,3)11-6-8-5-9(15)7-10(12(8)16-11)13(17)18-4;/h5-7,15H,1-4H3;5-7,16H,15H2,1-4H3;1H4.
What are the key properties of methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate?
methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 6.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 5-amino-2-tert-butyl-1H-indole-7-carboxylate;methyl 2-tert-butyl-5-nitro-1H-indole-7-carboxylate is sourced from PubChem (CID 159009427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).