methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate

C28H33N5O3 — CID 174032507

About methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate

methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate (PubChem CID 174032507) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate
• PubChem CID: 174032507
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate
• SMILES: C=C[C@@H](C)CCn1c(-c2nc3cc(C(=O)OC)cc(OC)c3n2C2CC2)cc2ccc([C@@H](C)N)nc21
• InChI: InChI=1S/C28H33N5O3/c1-6-16(2)11-12-32-23(14-18-7-10-21(17(3)29)30-26(18)32)27-31-22-13-19(28(34)36-5)15-24(35-4)25(22)33(27)20-8-9-20/h6-7,10,13-17,20H,1,8-9,11-12,29H2,2-5H3/t16-,17-/m1/s1
• InChIKey: TVJRAZXOSAHANJ-IAGOWNOFSA-N
• XLogP: 5.41
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.41
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 methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate (CID 174032507) is methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate is C=C[C@@H](C)CCn1c(-c2nc3cc(C(=O)OC)cc(OC)c3n2C2CC2)cc2ccc([C@@H](C)N)nc21.

What is the InChIKey of methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate?

The InChIKey is TVJRAZXOSAHANJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-6-16(2)11-12-32-23(14-18-7-10-21(17(3)29)30-26(18)32)27-31-22-13-19(28(34)36-5)15-24(35-4)25(22)33(27)20-8-9-20/h6-7,10,13-17,20H,1,8-9,11-12,29H2,2-5H3/t16-,17-/m1/s1.

What are the key properties of methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate?

methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[(1R)-1-aminoethyl]-1-[(3S)-3-methylpent-4-enyl]pyrrolo[2,3-b]pyridin-2-yl]-1-cyclopropyl-7-methoxybenzimidazole-5-carboxylate is sourced from PubChem (CID 174032507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).