[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate

C26H23ClFN3O6 — CID 130301657

IUPAC[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)O)ccc12
InChIInChI=1S/C26H23ClFN3O6/c1-13(32)18-11-30(21-9-16(37-26(35)36)5-6-17(18)21)12-23(33)31-20-7-15(20)8-22(31)25(34)29-10-14-3-2-4-19(27)24(14)28/h2-6,9,11,15,20,22H,7-8,10,12H2,1H3,(H,29,34)(H,35,36)/t15-,20-,22+/m1/s1
InChIKeyNWAIFDWPXADJHJ-QPJICYPMSA-N
MW527.94 g/mol
LogP4.00
Rot. Bonds7

About [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate

[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate (PubChem CID 130301657) has the molecular formula C26H23ClFN3O6 and a molecular weight of 527.94 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate
PubChem CID130301657
Molecular FormulaC26H23ClFN3O6
Molecular Weight527.94 g/mol
Exact Mass527.13
IUPAC Name[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)O)ccc12
InChIInChI=1S/C26H23ClFN3O6/c1-13(32)18-11-30(21-9-16(37-26(35)36)5-6-17(18)21)12-23(33)31-20-7-15(20)8-22(31)25(34)29-10-14-3-2-4-19(27)24(14)28/h2-6,9,11,15,20,22H,7-8,10,12H2,1H3,(H,29,34)(H,35,36)/t15-,20-,22+/m1/s1
InChIKeyNWAIFDWPXADJHJ-QPJICYPMSA-N
XLogP4.00
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.94
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate?
The IUPAC name of [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate (CID 130301657) is [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate.
What is the SMILES notation for [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate?
The canonical SMILES for [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)O)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate?
The InChIKey is NWAIFDWPXADJHJ-QPJICYPMSA-N. The full InChI is InChI=1S/C26H23ClFN3O6/c1-13(32)18-11-30(21-9-16(37-26(35)36)5-6-17(18)21)12-23(33)31-20-7-15(20)8-22(31)25(34)29-10-14-3-2-4-19(27)24(14)28/h2-6,9,11,15,20,22H,7-8,10,12H2,1H3,(H,29,34)(H,35,36)/t15-,20-,22+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate?
[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate has a molecular weight of 527.94 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate is sourced from PubChem (CID 130301657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).