1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole

C33H43N9O6 — CID 159550490

IUPAC1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole
SMILESCCOCCOCCn1cc2ccc(N)cc2n1.CCOCCOCCn1ncc2ccc(N)cc21.O=[N+]([O-])c1ccc2cn[nH]c2c1
InChIInChI=1S/2C13H19N3O2.C7H5N3O2/c1-2-17-7-8-18-6-5-16-10-11-3-4-12(14)9-13(11)15-16;1-2-17-7-8-18-6-5-16-13-9-12(14)4-3-11(13)10-15-16;11-10(12)6-2-1-5-4-8-9-7(5)3-6/h2*3-4,9-10H,2,5-8,14H2,1H3;1-4H,(H,8,9)
InChIKeyMFICOHPYALDOBQ-UHFFFAOYSA-N
MW661.76 g/mol
LogP4.81
Rot. Bonds15

About 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole

1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole (PubChem CID 159550490) has the molecular formula C33H43N9O6 and a molecular weight of 661.76 g/mol. Its IUPAC name is 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole.

Molecular Properties

Compound Name1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole
PubChem CID159550490
Molecular FormulaC33H43N9O6
Molecular Weight661.76 g/mol
Exact Mass661.33
IUPAC Name1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole
SMILESCCOCCOCCn1cc2ccc(N)cc2n1.CCOCCOCCn1ncc2ccc(N)cc21.O=[N+]([O-])c1ccc2cn[nH]c2c1
InChIInChI=1S/2C13H19N3O2.C7H5N3O2/c1-2-17-7-8-18-6-5-16-10-11-3-4-12(14)9-13(11)15-16;1-2-17-7-8-18-6-5-16-13-9-12(14)4-3-11(13)10-15-16;11-10(12)6-2-1-5-4-8-9-7(5)3-6/h2*3-4,9-10H,2,5-8,14H2,1H3;1-4H,(H,8,9)
InChIKeyMFICOHPYALDOBQ-UHFFFAOYSA-N
XLogP4.81
TPSA196.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl 2-(6-nitro-1H-indazol-1-yl)acetate
CID 139049833
Tert-butyl-dimethyl-[2-(5-methyl-6-nitroindazol-1-yl)ethoxy]silane;1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylindazol-6-amine
CID 67146389
tert-butyl-dimethyl-[2-(5-methyl-6-nitroindazol-1-yl)ethoxy]silane;5-methyl-6-nitro-1H-indazole
CID 87286391
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
Methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane
CID 157066991
2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole
CID 157070738
1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole
CID 157084509
ethane;iodoethane;5-nitro-1H-indazole;1,1,1-triiodoethane;trimethyl-[2-[(5-nitroindazol-2-yl)methoxy]ethyl]silane;2-(2-trimethylsilylethoxymethyl)indazol-5-amine
CID 157248506
1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
CID 157270317
3-ethyl-1-(2-methoxyethyl)indazol-5-amine;3-ethyl-1-(2-methoxyethyl)-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 157436347
3-fluoro-1-(2-fluoroethyl)indazol-4-amine;3-fluoro-1-(2-fluoroethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole
CID 157622776
1-(cyclopropylmethyl)indazol-6-amine;2-(cyclopropylmethyl)indazol-6-amine;6-nitro-1H-indazole
CID 157700990

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole?
The IUPAC name of 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole (CID 159550490) is 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole.
What is the SMILES notation for 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole?
The canonical SMILES for 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole is CCOCCOCCn1cc2ccc(N)cc2n1.CCOCCOCCn1ncc2ccc(N)cc21.O=[N+]([O-])c1ccc2cn[nH]c2c1.
What is the InChIKey of 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole?
The InChIKey is MFICOHPYALDOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H19N3O2.C7H5N3O2/c1-2-17-7-8-18-6-5-16-10-11-3-4-12(14)9-13(11)15-16;1-2-17-7-8-18-6-5-16-13-9-12(14)4-3-11(13)10-15-16;11-10(12)6-2-1-5-4-8-9-7(5)3-6/h2*3-4,9-10H,2,5-8,14H2,1H3;1-4H,(H,8,9).
What are the key properties of 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole?
1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole has a molecular weight of 661.76 g/mol, XLogP of 4.81, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole is sourced from PubChem (CID 159550490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).