[(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate

C38H30ClN5O8 — CID 160610064

About [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate

[(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate (PubChem CID 160610064) has the molecular formula C38H30ClN5O8 and a molecular weight of 720.14 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate
• PubChem CID: 160610064
• Molecular Formula: C38H30ClN5O8
• Molecular Weight: 720.14 g/mol
• Exact Mass: 719.18
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate
• SMILES: CCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)Oc4ccc([N+](=O)[O-])cc4)c4cccc(C)c54)cn3c2)cc1
• InChI: InChI=1S/C38H30ClN5O8/c1-3-50-27-12-7-23(8-13-27)36(45)40-25-9-16-33-41-30(21-42(33)20-25)37(46)43-19-24(18-39)35-31(43)17-32(29-6-4-5-22(2)34(29)35)52-38(47)51-28-14-10-26(11-15-28)44(48)49/h4-17,20-21,24H,3,18-19H2,1-2H3,(H,40,45)/t24-/m1/s1
• InChIKey: RFJYNCMKXBONRK-XMMPIXPASA-N
• XLogP: 7.92
• TPSA: 154.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.14
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate (CID 160610064) is [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate is CCOc1ccc(C(=O)Nc2ccc3nc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)Oc4ccc([N+](=O)[O-])cc4)c4cccc(C)c54)cn3c2)cc1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate?

The InChIKey is RFJYNCMKXBONRK-XMMPIXPASA-N. The full InChI is InChI=1S/C38H30ClN5O8/c1-3-50-27-12-7-23(8-13-27)36(45)40-25-9-16-33-41-30(21-42(33)20-25)37(46)43-19-24(18-39)35-31(43)17-32(29-6-4-5-22(2)34(29)35)52-38(47)51-28-14-10-26(11-15-28)44(48)49/h4-17,20-21,24H,3,18-19H2,1-2H3,(H,40,45)/t24-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate?

[(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate has a molecular weight of 720.14 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 160610064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).