2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile

C21H21N5O4 — CID 123440574

IUPAC2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1C(C)(OC(N)(O)O)c1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C21H21N5O4/c1-11-8-16(29-3)17(13-6-7-24-18(11)13)20(2,30-21(23,27)28)19-25-14-5-4-12(10-22)9-15(14)26-19/h4-9,24,27-28H,23H2,1-3H3,(H,25,26)
InChIKeyVDTXREYOEQJLDR-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.07
Rot. Bonds5

About 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile

2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 123440574) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID123440574
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1C(C)(OC(N)(O)O)c1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C21H21N5O4/c1-11-8-16(29-3)17(13-6-7-24-18(11)13)20(2,30-21(23,27)28)19-25-14-5-4-12(10-22)9-15(14)26-19/h4-9,24,27-28H,23H2,1-3H3,(H,25,26)
InChIKeyVDTXREYOEQJLDR-UHFFFAOYSA-N
XLogP2.07
TPSA153.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile (CID 123440574) is 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile is COc1cc(C)c2[nH]ccc2c1C(C)(OC(N)(O)O)c1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is VDTXREYOEQJLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-11-8-16(29-3)17(13-6-7-24-18(11)13)20(2,30-21(23,27)28)19-25-14-5-4-12(10-22)9-15(14)26-19/h4-9,24,27-28H,23H2,1-3H3,(H,25,26).
What are the key properties of 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile?
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 407.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 123440574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).