methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate

C29H35N5O5 — CID 175379280

About methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate

methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (PubChem CID 175379280) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
• PubChem CID: 175379280
• Molecular Formula: C29H35N5O5
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.26
• IUPAC Name: methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
• SMILES: CCC(C)(NC(=O)OC(C)(C)C)c1ccc2cc(-c3nc4cc(C(=O)OC)cc(OC)c4n3C3CC3)[nH]c2n1
• InChI: InChI=1S/C29H35N5O5/c1-8-29(5,33-27(36)39-28(2,3)4)22-12-9-16-13-20(30-24(16)32-22)25-31-19-14-17(26(35)38-7)15-21(37-6)23(19)34(25)18-10-11-18/h9,12-15,18H,8,10-11H2,1-7H3,(H,30,32)(H,33,36)
• InChIKey: YLENAYRNMCUIAN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (CID 175379280) is methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is CCC(C)(NC(=O)OC(C)(C)C)c1ccc2cc(-c3nc4cc(C(=O)OC)cc(OC)c4n3C3CC3)[nH]c2n1.

What is the InChIKey of methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The InChIKey is YLENAYRNMCUIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-8-29(5,33-27(36)39-28(2,3)4)22-12-9-16-13-20(30-24(16)32-22)25-31-19-14-17(26(35)38-7)15-21(37-6)23(19)34(25)18-10-11-18/h9,12-15,18H,8,10-11H2,1-7H3,(H,30,32)(H,33,36).

What are the key properties of methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-cyclopropyl-7-methoxy-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175379280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).