[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

C29H31ClN2O5 — CID 138716539

About [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (PubChem CID 138716539) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
• PubChem CID: 138716539
• Molecular Formula: C29H31ClN2O5
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.19
• IUPAC Name: [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
• SMILES: COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)(C)C)c3ccccc43)[nH]c2c(OC)c1OC
• InChI: InChI=1S/C29H31ClN2O5/c1-29(2,3)37-22-13-21-24(19-10-8-7-9-18(19)22)17(14-30)15-32(21)28(33)20-11-16-12-23(34-4)26(35-5)27(36-6)25(16)31-20/h7-13,17,31H,14-15H2,1-6H3/t17-/m1/s1
• InChIKey: LGPOQMLHLJIWRW-QGZVFWFLSA-N
• XLogP: 6.51
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
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)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

The IUPAC name of [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (CID 138716539) is [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

What is the SMILES notation for [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

The canonical SMILES for [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)(C)C)c3ccccc43)[nH]c2c(OC)c1OC.

What is the InChIKey of [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

The InChIKey is LGPOQMLHLJIWRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H31ClN2O5/c1-29(2,3)37-22-13-21-24(19-10-8-7-9-18(19)22)17(14-30)15-32(21)28(33)20-11-16-12-23(34-4)26(35-5)27(36-6)25(16)31-20/h7-13,17,31H,14-15H2,1-6H3/t17-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone has a molecular weight of 523.03 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 138716539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).