9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

C48H52Cl2N12O5 — CID 165156174

About 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (PubChem CID 165156174) has the molecular formula C48H52Cl2N12O5 and a molecular weight of 947.93 g/mol. Its IUPAC name is 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 165156174
• Molecular Formula: C48H52Cl2N12O5
• Molecular Weight: 947.93 g/mol
• Exact Mass: 946.36
• IUPAC Name: 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• SMILES: CCn1cc(C)cc1-c1nc(Cl)c2c3cc(C(N)=O)cc(OC)c3n(C/C=C/CCn3c4nc(-c5cc(C)nn5CC)nc(Cl)c4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1
• InChI: InChI=1S/C48H52Cl2N12O5/c1-6-59-26-27(3)20-33(59)45-53-41(49)37-31-22-29(43(51)63)24-35(65-5)39(31)60(47(37)55-45)13-9-8-10-14-61-40-32(38-42(50)54-46(56-48(38)61)34-21-28(4)57-62(34)7-2)23-30(44(52)64)25-36(40)67-17-11-12-58-15-18-66-19-16-58/h8-9,20-26H,6-7,10-19H2,1-5H3,(H2,51,63)(H2,52,64)/b9-8+
• InChIKey: WWCZWFOVGZKAGA-CMDGGOBGSA-N
• XLogP: 7.73
• TPSA: 201.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.93
LogP ≤ 5	7.73
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)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (CID 165156174) is 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is CCn1cc(C)cc1-c1nc(Cl)c2c3cc(C(N)=O)cc(OC)c3n(C/C=C/CCn3c4nc(-c5cc(C)nn5CC)nc(Cl)c4c4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c2n1.

What is the InChIKey of 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is WWCZWFOVGZKAGA-CMDGGOBGSA-N. The full InChI is InChI=1S/C48H52Cl2N12O5/c1-6-59-26-27(3)20-33(59)45-53-41(49)37-31-22-29(43(51)63)24-35(65-5)39(31)60(47(37)55-45)13-9-8-10-14-61-40-32(38-42(50)54-46(56-48(38)61)34-21-28(4)57-62(34)7-2)23-30(44(52)64)25-36(40)67-17-11-12-58-15-18-66-19-16-58/h8-9,20-26H,6-7,10-19H2,1-5H3,(H2,51,63)(H2,52,64)/b9-8+.

What are the key properties of 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 947.93 g/mol, XLogP of 7.73, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(E)-5-[6-carbamoyl-4-chloro-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]pent-2-enyl]-4-chloro-2-(1-ethyl-4-methylpyrrol-2-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 165156174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).