benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde

C46H44N8O7 — CID 158990592

IUPACbenzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde
SMILESCOCOc1ccc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)cc1OC.COCOc1ccc(-c2ccc3c(C=O)[nH]nc3c2)cc1OC.Nc1ccccc1N
InChIInChI=1S/C23H20N4O3.C17H16N2O4.C6H8N2/c1-28-13-30-20-10-8-15(12-21(20)29-2)14-7-9-16-19(11-14)26-27-22(16)23-24-17-5-3-4-6-18(17)25-23;1-21-10-23-16-6-4-12(8-17(16)22-2)11-3-5-13-14(7-11)18-19-15(13)9-20;7-5-3-1-2-4-6(5)8/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27);3-9H,10H2,1-2H3,(H,18,19);1-4H,7-8H2
InChIKeyJQCPUZSUYJMKME-UHFFFAOYSA-N
MW820.91 g/mol
LogP8.65
Rot. Bonds12

About benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde

benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde (PubChem CID 158990592) has the molecular formula C46H44N8O7 and a molecular weight of 820.91 g/mol. Its IUPAC name is benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde.

Molecular Properties

Compound Namebenzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde
PubChem CID158990592
Molecular FormulaC46H44N8O7
Molecular Weight820.91 g/mol
Exact Mass820.33
IUPAC Namebenzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde
SMILESCOCOc1ccc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)cc1OC.COCOc1ccc(-c2ccc3c(C=O)[nH]nc3c2)cc1OC.Nc1ccccc1N
InChIInChI=1S/C23H20N4O3.C17H16N2O4.C6H8N2/c1-28-13-30-20-10-8-15(12-21(20)29-2)14-7-9-16-19(11-14)26-27-22(16)23-24-17-5-3-4-6-18(17)25-23;1-21-10-23-16-6-4-12(8-17(16)22-2)11-3-5-13-14(7-11)18-19-15(13)9-20;7-5-3-1-2-4-6(5)8/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27);3-9H,10H2,1-2H3,(H,18,19);1-4H,7-8H2
InChIKeyJQCPUZSUYJMKME-UHFFFAOYSA-N
XLogP8.65
TPSA210.53 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.91
LogP ≤ 58.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-{3-[2-(1H-1,3-Benzodiazol-2-YL)ethyl]phenyl}-7-methoxy-1H,4H,5H-benzo[G]indazole-3-carboxamide
CID 20933784
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 135750792
2-[6-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 135797353
2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-3-yl]-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 135797362
6-(3,4-dimethoxyphenyl)-2-(1H-indazol-3-yl)-1H-benzimidazole
CID 135804573
6-(1,3-benzodioxol-5-yl)-2-(1H-indazol-3-yl)-1H-benzimidazole
CID 135804618
3-(1H-benzoimidazol-2-yl)-6-(3-methoxy-4-methoxymethoxy-phenyl)-1H-indazole
CID 135839315
1-[5-(1,3-benzodioxol-4-yl)-1H-benzimidazol-2-yl]-3-[5-(2-methoxyphenyl)-1H-benzimidazol-2-yl]indazole
CID 136481207
N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137109578
3-(1H-benzimidazol-2-yl)-6-(4-ethoxy-2-ethyl-5-methoxyphenyl)-1H-indazole
CID 142037554
6-(1,3-benzodioxol-5-yl)-2-[4-ethyl-5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]-1H-benzimidazole
CID 142236667
benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-1-methylindazole;5-iodo-1-methylindazole-3-carbaldehyde;5-iodo-1-methyl-3-[(E)-2-phenylethenyl]indazole;methane;(4-methoxyphenyl)boronic acid
CID 157144197

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde?
The IUPAC name of benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde (CID 158990592) is benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde.
What is the SMILES notation for benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde?
The canonical SMILES for benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde is COCOc1ccc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)cc1OC.COCOc1ccc(-c2ccc3c(C=O)[nH]nc3c2)cc1OC.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde?
The InChIKey is JQCPUZSUYJMKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3.C17H16N2O4.C6H8N2/c1-28-13-30-20-10-8-15(12-21(20)29-2)14-7-9-16-19(11-14)26-27-22(16)23-24-17-5-3-4-6-18(17)25-23;1-21-10-23-16-6-4-12(8-17(16)22-2)11-3-5-13-14(7-11)18-19-15(13)9-20;7-5-3-1-2-4-6(5)8/h3-12H,13H2,1-2H3,(H,24,25)(H,26,27);3-9H,10H2,1-2H3,(H,18,19);1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde?
benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde has a molecular weight of 820.91 g/mol, XLogP of 8.65, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole;6-[3-methoxy-4-(methoxymethoxy)phenyl]-2H-indazole-3-carbaldehyde is sourced from PubChem (CID 158990592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).