methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate

C20H24N4O5 — CID 69485384

About methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 69485384) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 69485384
• Molecular Formula: C20H24N4O5
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.17
• IUPAC Name: methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(-c3c(OC)c(NC(=O)OC(C)(C)C)cn3C)[nH]c2c1
• InChI: InChI=1S/C20H24N4O5/c1-20(2,3)29-19(26)23-14-10-24(4)15(16(14)27-5)17-21-12-8-7-11(18(25)28-6)9-13(12)22-17/h7-10H,1-6H3,(H,21,22)(H,23,26)
• InChIKey: CHABFRGKEYCRFD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate (CID 69485384) is methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3c(OC)c(NC(=O)OC(C)(C)C)cn3C)[nH]c2c1.

What is the InChIKey of methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate?

The InChIKey is CHABFRGKEYCRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-20(2,3)29-19(26)23-14-10-24(4)15(16(14)27-5)17-21-12-8-7-11(18(25)28-6)9-13(12)22-17/h7-10H,1-6H3,(H,21,22)(H,23,26).

What are the key properties of methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate?

methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 69485384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).