[(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C30H30ClN5O3 — CID 59314514

About [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 59314514) has the molecular formula C30H30ClN5O3 and a molecular weight of 544.06 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 59314514
• Molecular Formula: C30H30ClN5O3
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.20
• IUPAC Name: [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3c4c(ccc3[nH]2)NCC4)CC1
• InChI: InChI=1S/C30H30ClN5O3/c1-34-10-12-35(13-11-34)30(38)39-27-15-26-28(21-5-3-2-4-20(21)27)18(16-31)17-36(26)29(37)25-14-22-19-8-9-32-23(19)6-7-24(22)33-25/h2-7,14-15,18,32-33H,8-13,16-17H2,1H3/t18-/m1/s1
• InChIKey: ICOLUTRMRZSUIG-GOSISDBHSA-N
• XLogP: 5.02
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 59314514) is [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3c4c(ccc3[nH]2)NCC4)CC1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is ICOLUTRMRZSUIG-GOSISDBHSA-N. The full InChI is InChI=1S/C30H30ClN5O3/c1-34-10-12-35(13-11-34)30(38)39-27-15-26-28(21-5-3-2-4-20(21)27)18(16-31)17-36(26)29(37)25-14-22-19-8-9-32-23(19)6-7-24(22)33-25/h2-7,14-15,18,32-33H,8-13,16-17H2,1H3/t18-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 544.06 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59314514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).