methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate

C31H37N5O5 — CID 175121707

About methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175121707) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 175121707
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2CC1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C31H37N5O5/c1-31(2,3)41-30(38)34-12-10-20(16-34)18-36-26-23(13-22(29(37)40-5)15-25(26)39-4)33-28(36)24-14-21-7-6-11-32-27(21)35(24)17-19-8-9-19/h6-7,11,13-15,19-20H,8-10,12,16-18H2,1-5H3
• InChIKey: VQUORVAMDOYDDP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 100.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate (CID 175121707) is methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2CC1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is VQUORVAMDOYDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-31(2,3)41-30(38)34-12-10-20(16-34)18-36-26-23(13-22(29(37)40-5)15-25(26)39-4)33-28(36)24-14-21-7-6-11-32-27(21)35(24)17-19-8-9-19/h6-7,11,13-15,19-20H,8-10,12,16-18H2,1-5H3.

What are the key properties of methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175121707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).