1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole

C30H35N9O6 — CID 158522525

IUPAC1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole
SMILESCOCCn1nc(C)c2cc(N)ccc21.COCCn1nc(C)c2cc([N+](=O)[O-])ccc21.Cc1[nH]nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N3O3.C11H15N3O.C8H7N3O2/c1-8-10-7-9(14(15)16)3-4-11(10)13(12-8)5-6-17-2;1-8-10-7-9(12)3-4-11(10)14(13-8)5-6-15-2;1-5-7-4-6(11(12)13)2-3-8(7)10-9-5/h3-4,7H,5-6H2,1-2H3;3-4,7H,5-6,12H2,1-2H3;2-4H,1H3,(H,9,10)
InChIKeyHMJSLBFZGDRRAP-UHFFFAOYSA-N
MW617.67 g/mol
LogP5.25
Rot. Bonds8

About 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole

1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole (PubChem CID 158522525) has the molecular formula C30H35N9O6 and a molecular weight of 617.67 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole
PubChem CID158522525
Molecular FormulaC30H35N9O6
Molecular Weight617.67 g/mol
Exact Mass617.27
IUPAC Name1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole
SMILESCOCCn1nc(C)c2cc(N)ccc21.COCCn1nc(C)c2cc([N+](=O)[O-])ccc21.Cc1[nH]nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N3O3.C11H15N3O.C8H7N3O2/c1-8-10-7-9(14(15)16)3-4-11(10)13(12-8)5-6-17-2;1-8-10-7-9(12)3-4-11(10)14(13-8)5-6-15-2;1-5-7-4-6(11(12)13)2-3-8(7)10-9-5/h3-4,7H,5-6H2,1-2H3;3-4,7H,5-6,12H2,1-2H3;2-4H,1H3,(H,9,10)
InChIKeyHMJSLBFZGDRRAP-UHFFFAOYSA-N
XLogP5.25
TPSA195.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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Related Compounds

1,3-diethylindazol-5-amine;1,3-diethyl-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 159875291
1-(3-ethoxypropyl)-3-methyl-5-nitroindazole
CID 71916330
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
1-(2,2-difluoroethyl)-5-nitro-3-propylindazole;1-(2,2-difluoroethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
CID 161055162
ethane;ethyl hypofluorite;3-methyl-6-nitro-1-propylindazole
CID 143224235
3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole
CID 22147941
2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
CID 160667224
2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine
CID 46228355
5-[(3-methyl-5-nitroindazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 126798761
3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole
CID 22479987
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
CID 55107302
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole?
The IUPAC name of 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole (CID 158522525) is 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole.
What is the SMILES notation for 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole?
The canonical SMILES for 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole is COCCn1nc(C)c2cc(N)ccc21.COCCn1nc(C)c2cc([N+](=O)[O-])ccc21.Cc1[nH]nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole?
The InChIKey is HMJSLBFZGDRRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3.C11H15N3O.C8H7N3O2/c1-8-10-7-9(14(15)16)3-4-11(10)13(12-8)5-6-17-2;1-8-10-7-9(12)3-4-11(10)14(13-8)5-6-15-2;1-5-7-4-6(11(12)13)2-3-8(7)10-9-5/h3-4,7H,5-6H2,1-2H3;3-4,7H,5-6,12H2,1-2H3;2-4H,1H3,(H,9,10).
What are the key properties of 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole?
1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole has a molecular weight of 617.67 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole is sourced from PubChem (CID 158522525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).