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

C27H25ClFN3O5 — CID 71042606

IUPAC2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(CC(=O)O)ccc12
InChIInChI=1S/C27H25ClFN3O5/c1-14(33)19-12-31(22-7-15(8-25(35)36)5-6-18(19)22)13-24(34)32-21-9-17(21)10-23(32)27(37)30-11-16-3-2-4-20(28)26(16)29/h2-7,12,17,21,23H,8-11,13H2,1H3,(H,30,37)(H,35,36)/t17?,21-,23+/m1/s1
InChIKeyJGUWTYZGHYXKPV-WMLFEXBASA-N
MW525.96 g/mol
LogP3.57
Rot. Bonds8

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

2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid (PubChem CID 71042606) has the molecular formula C27H25ClFN3O5 and a molecular weight of 525.96 g/mol. Its IUPAC name is 2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid
PubChem CID71042606
Molecular FormulaC27H25ClFN3O5
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Name2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(CC(=O)O)ccc12
InChIInChI=1S/C27H25ClFN3O5/c1-14(33)19-12-31(22-7-15(8-25(35)36)5-6-18(19)22)13-24(34)32-21-9-17(21)10-23(32)27(37)30-11-16-3-2-4-20(28)26(16)29/h2-7,12,17,21,23H,8-11,13H2,1H3,(H,30,37)(H,35,36)/t17?,21-,23+/m1/s1
InChIKeyJGUWTYZGHYXKPV-WMLFEXBASA-N
XLogP3.57
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid (CID 71042606) is 2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid is CC(=O)c1cn(CC(=O)N2[C@@H]3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(CC(=O)O)ccc12.
What is the InChIKey of 2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid?
The InChIKey is JGUWTYZGHYXKPV-WMLFEXBASA-N. The full InChI is InChI=1S/C27H25ClFN3O5/c1-14(33)19-12-31(22-7-15(8-25(35)36)5-6-18(19)22)13-24(34)32-21-9-17(21)10-23(32)27(37)30-11-16-3-2-4-20(28)26(16)29/h2-7,12,17,21,23H,8-11,13H2,1H3,(H,30,37)(H,35,36)/t17?,21-,23+/m1/s1.
What are the key properties of 2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid?
2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid has a molecular weight of 525.96 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid is sourced from PubChem (CID 71042606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).