3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid

C26H23ClFN3O5 — CID 71042531

IUPAC3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2c(C(=O)O)cccc12
InChIInChI=1S/C26H23ClFN3O5/c1-13(32)18-11-30(24-16(18)5-3-6-17(24)26(35)36)12-22(33)31-20-8-15(20)9-21(31)25(34)29-10-14-4-2-7-19(27)23(14)28/h2-7,11,15,20-21H,8-10,12H2,1H3,(H,29,34)(H,35,36)/t15?,20-,21+/m1/s1
InChIKeyXWGNRJGEEKJLGW-CGDWMNPFSA-N
MW511.94 g/mol
LogP3.64
Rot. Bonds7

About 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid

3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid (PubChem CID 71042531) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid
PubChem CID71042531
Molecular FormulaC26H23ClFN3O5
Molecular Weight511.94 g/mol
Exact Mass511.13
IUPAC Name3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2c(C(=O)O)cccc12
InChIInChI=1S/C26H23ClFN3O5/c1-13(32)18-11-30(24-16(18)5-3-6-17(24)26(35)36)12-22(33)31-20-8-15(20)9-21(31)25(34)29-10-14-4-2-7-19(27)23(14)28/h2-7,11,15,20-21H,8-10,12H2,1H3,(H,29,34)(H,35,36)/t15?,20-,21+/m1/s1
InChIKeyXWGNRJGEEKJLGW-CGDWMNPFSA-N
XLogP3.64
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid (CID 71042531) is 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid is CC(=O)c1cn(CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2c(C(=O)O)cccc12.
What is the InChIKey of 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid?
The InChIKey is XWGNRJGEEKJLGW-CGDWMNPFSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c1-13(32)18-11-30(24-16(18)5-3-6-17(24)26(35)36)12-22(33)31-20-8-15(20)9-21(31)25(34)29-10-14-4-2-7-19(27)23(14)28/h2-7,11,15,20-21H,8-10,12H2,1H3,(H,29,34)(H,35,36)/t15?,20-,21+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid?
3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid has a molecular weight of 511.94 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid is sourced from PubChem (CID 71042531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).