propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate

C33H41N5O5 — CID 175379379

About propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate

propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate (PubChem CID 175379379) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate
• PubChem CID: 175379379
• Molecular Formula: C33H41N5O5
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.31
• IUPAC Name: propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate
• SMILES: C=CCCCn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc(C(C)NC(=O)C(CC=C)OC)nc21
• InChI: InChI=1S/C33H41N5O5/c1-9-11-12-16-38-26(18-22-14-15-24(35-30(22)38)21(5)34-32(39)27(41-7)13-10-2)31-36-25-17-23(33(40)43-20(3)4)19-28(42-8)29(25)37(31)6/h9-10,14-15,17-21,27H,1-2,11-13,16H2,3-8H3,(H,34,39)
• InChIKey: DKJPLPUJJHHQTC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate?

The IUPAC name of propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate (CID 175379379) is propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate?

The canonical SMILES for propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate is C=CCCCn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc(C(C)NC(=O)C(CC=C)OC)nc21.

What is the InChIKey of propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate?

The InChIKey is DKJPLPUJJHHQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5/c1-9-11-12-16-38-26(18-22-14-15-24(35-30(22)38)21(5)34-32(39)27(41-7)13-10-2)31-36-25-17-23(33(40)43-20(3)4)19-28(42-8)29(25)37(31)6/h9-10,14-15,17-21,27H,1-2,11-13,16H2,3-8H3,(H,34,39).

What are the key properties of propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate?

propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 587.72 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-methoxy-2-[6-[1-(2-methoxypent-4-enoylamino)ethyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 175379379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).