[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C35H37ClN4O5 — CID 165106167

About [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 165106167) has the molecular formula C35H37ClN4O5 and a molecular weight of 629.16 g/mol. Its IUPAC name is [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 165106167
• Molecular Formula: C35H37ClN4O5
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.25
• IUPAC Name: [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CNCCN(C)C(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
• InChI: InChI=1S/C35H37ClN4O5/c1-37-15-17-38(2)35(44)45-31-19-28-24(23-8-3-5-10-26(23)31)14-16-39(28)32(42)12-7-13-33(43)40-21-22(20-36)34-27-11-6-4-9-25(27)30(41)18-29(34)40/h3-6,8-11,18-19,22,37,41H,7,12-17,20-21H2,1-2H3/t22-/m1/s1
• InChIKey: ZDWHZVSLLPPWJF-JOCHJYFZSA-N
• XLogP: 5.78
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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 [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 165106167) is [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.

What is the InChIKey of [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is ZDWHZVSLLPPWJF-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H37ClN4O5/c1-37-15-17-38(2)35(44)45-31-19-28-24(23-8-3-5-10-26(23)31)14-16-39(28)32(42)12-7-13-33(43)40-21-22(20-36)34-27-11-6-4-9-25(27)30(41)18-29(34)40/h3-6,8-11,18-19,22,37,41H,7,12-17,20-21H2,1-2H3/t22-/m1/s1.

What are the key properties of [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 629.16 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 165106167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).