[2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium

C22H25N8O+ — CID 163979063

IUPAC[2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium
SMILESC[NH2+]NN=C(N)CC(c1nc2ccc(C#N)cc2[nH]1)c1c(OC)cc(C)c2[nH]ccc12
InChIInChI=1S/C22H24N8O/c1-12-8-18(31-3)20(14-6-7-26-21(12)14)15(10-19(24)29-30-25-2)22-27-16-5-4-13(11-23)9-17(16)28-22/h4-9,15,25-26,30H,10H2,1-3H3,(H2,24,29)(H,27,28)/p+1
InChIKeySWTIQXBTZUIEKS-UHFFFAOYSA-O
MW417.50 g/mol
LogP1.72
Rot. Bonds7

About [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium

[2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium (PubChem CID 163979063) has the molecular formula C22H25N8O+ and a molecular weight of 417.50 g/mol. Its IUPAC name is [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium.

Molecular Properties

Compound Name[2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium
PubChem CID163979063
Molecular FormulaC22H25N8O+
Molecular Weight417.50 g/mol
Exact Mass417.21
IUPAC Name[2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium
SMILESC[NH2+]NN=C(N)CC(c1nc2ccc(C#N)cc2[nH]1)c1c(OC)cc(C)c2[nH]ccc12
InChIInChI=1S/C22H24N8O/c1-12-8-18(31-3)20(14-6-7-26-21(12)14)15(10-19(24)29-30-25-2)22-27-16-5-4-13(11-23)9-17(16)28-22/h4-9,15,25-26,30H,10H2,1-3H3,(H2,24,29)(H,27,28)/p+1
InChIKeySWTIQXBTZUIEKS-UHFFFAOYSA-O
XLogP1.72
TPSA144.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile
CID 147943521
2-[amino-(5-ethyl-7-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 86701632
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574
carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile
CID 126713644
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123549971
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1H-indole-5-carbonitrile
CID 141393467
2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 90057383
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604
2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile
CID 6927993
2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
CID 86701662
2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 90057030

Frequently Asked Questions

What is the IUPAC name of [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium?
The IUPAC name of [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium (CID 163979063) is [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium.
What is the SMILES notation for [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium?
The canonical SMILES for [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium is C[NH2+]NN=C(N)CC(c1nc2ccc(C#N)cc2[nH]1)c1c(OC)cc(C)c2[nH]ccc12.
What is the InChIKey of [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium?
The InChIKey is SWTIQXBTZUIEKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N8O/c1-12-8-18(31-3)20(14-6-7-26-21(12)14)15(10-19(24)29-30-25-2)22-27-16-5-4-13(11-23)9-17(16)28-22/h4-9,15,25-26,30H,10H2,1-3H3,(H2,24,29)(H,27,28)/p+1.
What are the key properties of [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium?
[2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium has a molecular weight of 417.50 g/mol, XLogP of 1.72, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium is sourced from PubChem (CID 163979063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).