ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C27H31N5O3 — CID 166561197

About ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 166561197) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• PubChem CID: 166561197
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• SMILES: C=C[C@@H]1C[C@@H]1Cn1c(-c2nc3cc(C(=O)OCC)cc(OC)c3n2C)cc2ccc([C@@H](C)N)nc21
• InChI: InChI=1S/C27H31N5O3/c1-6-16-10-19(16)14-32-22(12-17-8-9-20(15(3)28)29-25(17)32)26-30-21-11-18(27(33)35-7-2)13-23(34-5)24(21)31(26)4/h6,8-9,11-13,15-16,19H,1,7,10,14,28H2,2-5H3/t15-,16-,19-/m1/s1
• InChIKey: ALUALRNQMKQTKO-GPMSIDNRSA-N
• XLogP: 4.62
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The IUPAC name of ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 166561197) is ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The canonical SMILES for ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is C=C[C@@H]1C[C@@H]1Cn1c(-c2nc3cc(C(=O)OCC)cc(OC)c3n2C)cc2ccc([C@@H](C)N)nc21.

What is the InChIKey of ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The InChIKey is ALUALRNQMKQTKO-GPMSIDNRSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-6-16-10-19(16)14-32-22(12-17-8-9-20(15(3)28)29-25(17)32)26-30-21-11-18(27(33)35-7-2)13-23(34-5)24(21)31(26)4/h6,8-9,11-13,15-16,19H,1,7,10,14,28H2,2-5H3/t15-,16-,19-/m1/s1.

What are the key properties of ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166561197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).