[4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate

C35H33ClN6O5 — CID 123913650

About [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate

[4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 123913650) has the molecular formula C35H33ClN6O5 and a molecular weight of 653.14 g/mol. Its IUPAC name is [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 123913650
• Molecular Formula: C35H33ClN6O5
• Molecular Weight: 653.14 g/mol
• Exact Mass: 652.22
• IUPAC Name: [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate
• SMILES: Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(OC(=O)N4CCN(C)CC4)cc3)ccc2n1
• InChI: InChI=1S/C35H33ClN6O5/c1-21-4-3-5-26-29(43)16-28-32(31(21)26)23(17-36)18-42(28)34(45)27-20-41-19-24(8-11-30(41)38-27)37-33(44)22-6-9-25(10-7-22)47-35(46)40-14-12-39(2)13-15-40/h3-11,16,19-20,23,43H,12-15,17-18H2,1-2H3,(H,37,44)
• InChIKey: RLKUSNBNOFIXPB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.14
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate (CID 123913650) is [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate is Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(OC(=O)N4CCN(C)CC4)cc3)ccc2n1.

What is the InChIKey of [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate?

The InChIKey is RLKUSNBNOFIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN6O5/c1-21-4-3-5-26-29(43)16-28-32(31(21)26)23(17-36)18-42(28)34(45)27-20-41-19-24(8-11-30(41)38-27)37-33(44)22-6-9-25(10-7-22)47-35(46)40-14-12-39(2)13-15-40/h3-11,16,19-20,23,43H,12-15,17-18H2,1-2H3,(H,37,44).

What are the key properties of [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate?

[4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 653.14 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123913650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).