methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate

C27H25ClFN3O5 — CID 126638459

IUPACmethyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C2C[C@@H]2C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C27H25ClFN3O5/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)27(36)37-2)13-24(34)32-22-9-17(22)10-23(32)26(35)30-11-16-4-3-5-20(28)25(16)29/h3-8,12,17,22-23H,9-11,13H2,1-2H3,(H,30,35)/t17-,22?,23+/m1/s1
InChIKeyKBLLBRCIIPOYCP-HWOJSTDLSA-N
MW525.96 g/mol
LogP3.73
Rot. Bonds7

About methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate

methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate (PubChem CID 126638459) has the molecular formula C27H25ClFN3O5 and a molecular weight of 525.96 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate
PubChem CID126638459
Molecular FormulaC27H25ClFN3O5
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Namemethyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C2C[C@@H]2C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C27H25ClFN3O5/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)27(36)37-2)13-24(34)32-22-9-17(22)10-23(32)26(35)30-11-16-4-3-5-20(28)25(16)29/h3-8,12,17,22-23H,9-11,13H2,1-2H3,(H,30,35)/t17-,22?,23+/m1/s1
InChIKeyKBLLBRCIIPOYCP-HWOJSTDLSA-N
XLogP3.73
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate (CID 126638459) is methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C2C[C@@H]2C[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate?
The InChIKey is KBLLBRCIIPOYCP-HWOJSTDLSA-N. The full InChI is InChI=1S/C27H25ClFN3O5/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)27(36)37-2)13-24(34)32-22-9-17(22)10-23(32)26(35)30-11-16-4-3-5-20(28)25(16)29/h3-8,12,17,22-23H,9-11,13H2,1-2H3,(H,30,35)/t17-,22?,23+/m1/s1.
What are the key properties of methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate?
methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate has a molecular weight of 525.96 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylate is sourced from PubChem (CID 126638459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).