methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate

C29H30ClN3O5 — CID 149026326

About methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate

methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate (PubChem CID 149026326) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate
• PubChem CID: 149026326
• Molecular Formula: C29H30ClN3O5
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.19
• IUPAC Name: methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate
• SMILES: COC(=O)CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](C(C)Cl)c4c3cc(O)c3ccccc43)cc2c1
• InChI: InChI=1S/C29H30ClN3O5/c1-17(30)22-15-33(25-14-26(34)20-6-4-5-7-21(20)28(22)25)29(36)24-13-18-12-19(8-9-23(18)31-24)38-11-10-32(2)16-27(35)37-3/h4-9,12-14,17,22,31,34H,10-11,15-16H2,1-3H3/t17?,22-/m0/s1
• InChIKey: QEMAYBQFGKJYSJ-UGNFMNBCSA-N
• XLogP: 4.88
• TPSA: 95.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	4.88
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 methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate?

The IUPAC name of methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate (CID 149026326) is methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate.

What is the SMILES notation for methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate?

The canonical SMILES for methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate is COC(=O)CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](C(C)Cl)c4c3cc(O)c3ccccc43)cc2c1.

What is the InChIKey of methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate?

The InChIKey is QEMAYBQFGKJYSJ-UGNFMNBCSA-N. The full InChI is InChI=1S/C29H30ClN3O5/c1-17(30)22-15-33(25-14-26(34)20-6-4-5-7-21(20)28(22)25)29(36)24-13-18-12-19(8-9-23(18)31-24)38-11-10-32(2)16-27(35)37-3/h4-9,12-14,17,22,31,34H,10-11,15-16H2,1-3H3/t17?,22-/m0/s1.

What are the key properties of methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate?

methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate has a molecular weight of 536.03 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate is sourced from PubChem (CID 149026326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).