9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide

C45H52N12O5 — CID 147198388

About 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide

9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 147198388) has the molecular formula C45H52N12O5 and a molecular weight of 840.99 g/mol. Its IUPAC name is 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 147198388
• Molecular Formula: C45H52N12O5
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.42
• IUPAC Name: 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
• InChI: InChI=1S/C45H52N12O5/c1-6-56-35(20-28(4)51-56)37(58)25-39-49-34-23-30(42(46)59)19-27(3)40(34)54(39)12-8-9-13-55-41-32(33-26-48-44(50-45(33)55)36-21-29(5)52-57(36)7-2)22-31(43(47)60)24-38(41)62-16-10-11-53-14-17-61-18-15-53/h8-9,19-24,26H,6-7,10-18,25H2,1-5H3,(H2,46,59)(H2,47,60)/b9-8+
• InChIKey: CCVGNYCXINRVJN-CMDGGOBGSA-N
• XLogP: 4.94
• TPSA: 209.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide (CID 147198388) is 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide is CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.

What is the InChIKey of 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is CCVGNYCXINRVJN-CMDGGOBGSA-N. The full InChI is InChI=1S/C45H52N12O5/c1-6-56-35(20-28(4)51-56)37(58)25-39-49-34-23-30(42(46)59)19-27(3)40(34)54(39)12-8-9-13-55-41-32(33-26-48-44(50-45(33)55)36-21-29(5)52-57(36)7-2)22-31(43(47)60)24-38(41)62-16-10-11-53-14-17-61-18-15-53/h8-9,19-24,26H,6-7,10-18,25H2,1-5H3,(H2,46,59)(H2,47,60)/b9-8+.

What are the key properties of 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide?

9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 840.99 g/mol, XLogP of 4.94, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 147198388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).