methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate

C28H27ClFN3O5 — CID 89183923

IUPACmethyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate
SMILESCOC(=O)Cc1ccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)N(F)Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C28H27ClFN3O5/c1-16(34)22-14-31(24-9-17(6-7-21(22)24)10-27(36)38-2)15-26(35)33-23-11-19(23)12-25(33)28(37)32(30)13-18-4-3-5-20(29)8-18/h3-9,14,19,23,25H,10-13,15H2,1-2H3/t19-,23-,25+/m1/s1
InChIKeyQDQWKJHAIOGWKJ-NIDLKEISSA-N
MW539.99 g/mol
LogP4.12
Rot. Bonds8

About methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate

methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate (PubChem CID 89183923) has the molecular formula C28H27ClFN3O5 and a molecular weight of 539.99 g/mol. Its IUPAC name is methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate
PubChem CID89183923
Molecular FormulaC28H27ClFN3O5
Molecular Weight539.99 g/mol
Exact Mass539.16
IUPAC Namemethyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate
SMILESCOC(=O)Cc1ccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)N(F)Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C28H27ClFN3O5/c1-16(34)22-14-31(24-9-17(6-7-21(22)24)10-27(36)38-2)15-26(35)33-23-11-19(23)12-25(33)28(37)32(30)13-18-4-3-5-20(29)8-18/h3-9,14,19,23,25H,10-13,15H2,1-2H3/t19-,23-,25+/m1/s1
InChIKeyQDQWKJHAIOGWKJ-NIDLKEISSA-N
XLogP4.12
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.99
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate?
The IUPAC name of methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate (CID 89183923) is methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate.
What is the SMILES notation for methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate?
The canonical SMILES for methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate is COC(=O)Cc1ccc2c(C(C)=O)cn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)N(F)Cc3cccc(Cl)c3)c2c1.
What is the InChIKey of methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate?
The InChIKey is QDQWKJHAIOGWKJ-NIDLKEISSA-N. The full InChI is InChI=1S/C28H27ClFN3O5/c1-16(34)22-14-31(24-9-17(6-7-21(22)24)10-27(36)38-2)15-26(35)33-23-11-19(23)12-25(33)28(37)32(30)13-18-4-3-5-20(29)8-18/h3-9,14,19,23,25H,10-13,15H2,1-2H3/t19-,23-,25+/m1/s1.
What are the key properties of methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate?
methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate has a molecular weight of 539.99 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chlorophenyl)methyl-fluorocarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetate is sourced from PubChem (CID 89183923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).