(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide

C26H26ClF2N3O4 — CID 71042668

IUPAC(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)N[C@H](C)c2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C26H26ClF2N3O4/c1-14(16-8-6-9-19(27)23(16)29)30-26(35)24-25(36-3)20(28)12-32(24)22(34)13-31-11-18(15(2)33)17-7-4-5-10-21(17)31/h4-11,14,20,24-25H,12-13H2,1-3H3,(H,30,35)/t14-,20+,24+,25-/m1/s1
InChIKeyFWBJAEQCDAKRBC-VSMRGSDOSA-N
MW517.96 g/mol
LogP4.08
Rot. Bonds7

About (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide

(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide (PubChem CID 71042668) has the molecular formula C26H26ClF2N3O4 and a molecular weight of 517.96 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
PubChem CID71042668
Molecular FormulaC26H26ClF2N3O4
Molecular Weight517.96 g/mol
Exact Mass517.16
IUPAC Name(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)N[C@H](C)c2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C26H26ClF2N3O4/c1-14(16-8-6-9-19(27)23(16)29)30-26(35)24-25(36-3)20(28)12-32(24)22(34)13-31-11-18(15(2)33)17-7-4-5-10-21(17)31/h4-11,14,20,24-25H,12-13H2,1-3H3,(H,30,35)/t14-,20+,24+,25-/m1/s1
InChIKeyFWBJAEQCDAKRBC-VSMRGSDOSA-N
XLogP4.08
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.96
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide (CID 71042668) is (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide is CO[C@H]1[C@@H](C(=O)N[C@H](C)c2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is FWBJAEQCDAKRBC-VSMRGSDOSA-N. The full InChI is InChI=1S/C26H26ClF2N3O4/c1-14(16-8-6-9-19(27)23(16)29)30-26(35)24-25(36-3)20(28)12-32(24)22(34)13-31-11-18(15(2)33)17-7-4-5-10-21(17)31/h4-11,14,20,24-25H,12-13H2,1-3H3,(H,30,35)/t14-,20+,24+,25-/m1/s1.
What are the key properties of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 517.96 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 71042668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).