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

C27H31N5O5 — CID 166524665

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

methyl 1-cyclopropyl-7-methoxy-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (PubChem CID 166524665) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is methyl 1-cyclopropyl-7-methoxy-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-cyclopropyl-7-methoxy-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
• PubChem CID: 166524665
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: methyl 1-cyclopropyl-7-methoxy-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3[nH]1)n2C1CC1
• InChI: InChI=1S/C27H31N5O5/c1-14(28-26(34)37-27(2,3)4)18-10-7-15-11-20(30-23(15)29-18)24-31-19-12-16(25(33)36-6)13-21(35-5)22(19)32(24)17-8-9-17/h7,10-14,17H,8-9H2,1-6H3,(H,28,34)(H,29,30)/t14-/m1/s1
• InChIKey: CNMWTFUVFKTFPE-CQSZACIVSA-N
• XLogP: 5.30
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.30
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-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 1-cyclopropyl-7-methoxy-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (CID 166524665) is methyl 1-cyclopropyl-7-methoxy-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 1-cyclopropyl-7-methoxy-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3[nH]1)n2C1CC1.

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

The InChIKey is CNMWTFUVFKTFPE-CQSZACIVSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-14(28-26(34)37-27(2,3)4)18-10-7-15-11-20(30-23(15)29-18)24-31-19-12-16(25(33)36-6)13-21(35-5)22(19)32(24)17-8-9-17/h7,10-14,17H,8-9H2,1-6H3,(H,28,34)(H,29,30)/t14-/m1/s1.

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

methyl 1-cyclopropyl-7-methoxy-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 5.30, 6 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-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166524665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).