1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline

C39H34IN9 — CID 158722595

IUPAC1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline
SMILESNc1cccc(-n2cc3ccccc3n2)c1.Nc1cccc(-n2ncc3ccccc32)c1.Nc1cccc(I)c1.c1ccc2[nH]ncc2c1
InChIInChI=1S/2C13H11N3.C7H6N2.C6H6IN/c14-11-5-3-6-12(8-11)16-9-10-4-1-2-7-13(10)15-16;14-11-5-3-6-12(8-11)16-13-7-2-1-4-10(13)9-15-16;1-2-4-7-6(3-1)5-8-9-7;7-5-2-1-3-6(8)4-5/h2*1-9H,14H2;1-5H,(H,8,9);1-4H,8H2
InChIKeyIKCHKWGBZIYUND-UHFFFAOYSA-N
MW755.67 g/mol
LogP8.65
Rot. Bonds2

About 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline

1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline (PubChem CID 158722595) has the molecular formula C39H34IN9 and a molecular weight of 755.67 g/mol. Its IUPAC name is 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline.

Molecular Properties

Compound Name1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline
PubChem CID158722595
Molecular FormulaC39H34IN9
Molecular Weight755.67 g/mol
Exact Mass755.20
IUPAC Name1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline
SMILESNc1cccc(-n2cc3ccccc3n2)c1.Nc1cccc(-n2ncc3ccccc32)c1.Nc1cccc(I)c1.c1ccc2[nH]ncc2c1
InChIInChI=1S/2C13H11N3.C7H6N2.C6H6IN/c14-11-5-3-6-12(8-11)16-9-10-4-1-2-7-13(10)15-16;14-11-5-3-6-12(8-11)16-13-7-2-1-4-10(13)9-15-16;1-2-4-7-6(3-1)5-8-9-7;7-5-2-1-3-6(8)4-5/h2*1-9H,14H2;1-5H,(H,8,9);1-4H,8H2
InChIKeyIKCHKWGBZIYUND-UHFFFAOYSA-N
XLogP8.65
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.67
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-1-yl)-1H-indazole
CID 135559066
1-(1H-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole
CID 146433315
1-(1H-indazol-6-yl)-6-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzotriazole
CID 155523491
6-(2-benzylpyrazol-3-yl)-4-fluoro-1-(1H-indazol-6-yl)benzotriazole
CID 155536729
3,5-bis(1-benzyltriazol-4-yl)-1H-indazole
CID 25164271
1-[[1-(1H-indazol-5-yl)triazol-4-yl]methyl]benzotriazole
CID 44186884
6-(2-benzylpyrazol-3-yl)-1-(1H-indazol-6-yl)benzotriazole
CID 155534704
1-(1H-indazol-6-yl)-6-(2-phenylpyrazol-3-yl)benzotriazole
CID 155567059
3-3'-(1H-pyrazole-3,5-diyl)bis(1-methyl-1H-indole)
CID 44433919
3-(1-phenylpyrazol-4-yl)-1H-indazole
CID 70683531
3-[4-(1H-indol-3-yl)-1H-pyrazol-5-yl]-1H-indole
CID 137224995
1-(1H-indazol-6-yl)-6-[2-(2-methylphenyl)pyrazol-3-yl]benzotriazole
CID 155535612

Frequently Asked Questions

What is the IUPAC name of 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline?
The IUPAC name of 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline (CID 158722595) is 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline.
What is the SMILES notation for 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline?
The canonical SMILES for 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline is Nc1cccc(-n2cc3ccccc3n2)c1.Nc1cccc(-n2ncc3ccccc32)c1.Nc1cccc(I)c1.c1ccc2[nH]ncc2c1.
What is the InChIKey of 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline?
The InChIKey is IKCHKWGBZIYUND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11N3.C7H6N2.C6H6IN/c14-11-5-3-6-12(8-11)16-9-10-4-1-2-7-13(10)15-16;14-11-5-3-6-12(8-11)16-13-7-2-1-4-10(13)9-15-16;1-2-4-7-6(3-1)5-8-9-7;7-5-2-1-3-6(8)4-5/h2*1-9H,14H2;1-5H,(H,8,9);1-4H,8H2.
What are the key properties of 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline?
1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline has a molecular weight of 755.67 g/mol, XLogP of 8.65, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazole;3-indazol-1-ylaniline;3-indazol-2-ylaniline;3-iodoaniline is sourced from PubChem (CID 158722595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).