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

C30H35N5O5 — CID 146346140

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

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 146346140) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 146346140
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C[C@H]3CCN(C(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C30H35N5O5/c1-30(2,3)40-29(38)33-11-9-19(15-33)17-35-25-22(12-21(28(36)37)14-24(25)39-4)32-27(35)23-13-20-6-5-10-31-26(20)34(23)16-18-7-8-18/h5-6,10,12-14,18-19H,7-9,11,15-17H2,1-4H3,(H,36,37)/t19-/m0/s1
• InChIKey: UGTLKHVOAXXTBX-IBGZPJMESA-N
• XLogP: 5.43
• TPSA: 111.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid (CID 146346140) is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C[C@H]3CCN(C(=O)OC(C)(C)C)C3)c12.

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

The InChIKey is UGTLKHVOAXXTBX-IBGZPJMESA-N. The full InChI is InChI=1S/C30H35N5O5/c1-30(2,3)40-29(38)33-11-9-19(15-33)17-35-25-22(12-21(28(36)37)14-24(25)39-4)32-27(35)23-13-20-6-5-10-31-26(20)34(23)16-18-7-8-18/h5-6,10,12-14,18-19H,7-9,11,15-17H2,1-4H3,(H,36,37)/t19-/m0/s1.

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

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 545.64 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146346140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).