[(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C36H35ClN6O4 — CID 126648107

About [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 126648107) has the molecular formula C36H35ClN6O4 and a molecular weight of 651.17 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 126648107
• Molecular Formula: C36H35ClN6O4
• Molecular Weight: 651.17 g/mol
• Exact Mass: 650.24
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CNc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C36H35ClN6O4/c1-38-25-9-7-22(8-10-25)34(44)39-26-11-12-29-23(17-26)18-30(40-29)35(45)43-21-24(20-37)33-28-6-4-3-5-27(28)32(19-31(33)43)47-36(46)42-15-13-41(2)14-16-42/h3-12,17-19,24,38,40H,13-16,20-21H2,1-2H3,(H,39,44)/t24-/m1/s1
• InChIKey: HUMUXPKQDAMHOP-XMMPIXPASA-N
• XLogP: 6.34
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.17
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 126648107) is [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CNc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is HUMUXPKQDAMHOP-XMMPIXPASA-N. The full InChI is InChI=1S/C36H35ClN6O4/c1-38-25-9-7-22(8-10-25)34(44)39-26-11-12-29-23(17-26)18-30(40-29)35(45)43-21-24(20-37)33-28-6-4-3-5-27(28)32(19-31(33)43)47-36(46)42-15-13-41(2)14-16-42/h3-12,17-19,24,38,40H,13-16,20-21H2,1-2H3,(H,39,44)/t24-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 651.17 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 126648107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).