carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile

C22H20N4O4 — CID 126713644

About carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile

carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 126713644) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 126713644
• Molecular Formula: C22H20N4O4
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.15
• IUPAC Name: carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile
• SMILES: COc1cc(C)c2[nH]ccc2c1C1(c2nc3ccc(C#N)cc3[nH]2)CC1.O=C(O)O
• InChI: InChI=1S/C21H18N4O.CH2O3/c1-12-9-17(26-2)18(14-5-8-23-19(12)14)21(6-7-21)20-24-15-4-3-13(11-22)10-16(15)25-20;2-1(3)4/h3-5,8-10,23H,6-7H2,1-2H3,(H,24,25);(H2,2,3,4)
• InChIKey: DSEWKUVHGADHQP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 135.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile?

The IUPAC name of carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile (CID 126713644) is carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile.

What is the SMILES notation for carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile?

The canonical SMILES for carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile is COc1cc(C)c2[nH]ccc2c1C1(c2nc3ccc(C#N)cc3[nH]2)CC1.O=C(O)O.

What is the InChIKey of carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile?

The InChIKey is DSEWKUVHGADHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O.CH2O3/c1-12-9-17(26-2)18(14-5-8-23-19(12)14)21(6-7-21)20-24-15-4-3-13(11-22)10-16(15)25-20;2-1(3)4/h3-5,8-10,23H,6-7H2,1-2H3,(H,24,25);(H2,2,3,4).

What are the key properties of carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile?

carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 126713644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).