[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone

C33H31ClN2O5 — CID 58408729

About [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone

[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone (PubChem CID 58408729) has the molecular formula C33H31ClN2O5 and a molecular weight of 571.07 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone
• PubChem CID: 58408729
• Molecular Formula: C33H31ClN2O5
• Molecular Weight: 571.07 g/mol
• Exact Mass: 570.19
• IUPAC Name: [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone
• SMILES: Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2[nH]c(-c3ccc(OCCOCCO)cc3)cc2c1
• InChI: InChI=1S/C33H31ClN2O5/c1-20-3-2-4-26-30(38)17-29-32(31(20)26)24(18-34)19-36(29)33(39)22-7-10-27-23(15-22)16-28(35-27)21-5-8-25(9-6-21)41-14-13-40-12-11-37/h2-10,15-17,24,35,37-38H,11-14,18-19H2,1H3/t24-/m1/s1
• InChIKey: USPWZCIEFVANAU-XMMPIXPASA-N
• XLogP: 6.37
• TPSA: 95.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.07
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone?

The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone (CID 58408729) is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone.

What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone?

The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2[nH]c(-c3ccc(OCCOCCO)cc3)cc2c1.

What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone?

The InChIKey is USPWZCIEFVANAU-XMMPIXPASA-N. The full InChI is InChI=1S/C33H31ClN2O5/c1-20-3-2-4-26-30(38)17-29-32(31(20)26)24(18-34)19-36(29)33(39)22-7-10-27-23(15-22)16-28(35-27)21-5-8-25(9-6-21)41-14-13-40-12-11-37/h2-10,15-17,24,35,37-38H,11-14,18-19H2,1H3/t24-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone?

[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone has a molecular weight of 571.07 g/mol, XLogP of 6.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-5-yl]methanone is sourced from PubChem (CID 58408729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).