(2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide

C20H24N4O2 — CID 94595755

IUPAC(2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCc1cncn1CC)n1cc(C(C)=O)c2ccccc21
InChIInChI=1S/C20H24N4O2/c1-4-18(20(26)22-11-15-10-21-13-23(15)5-2)24-12-17(14(3)25)16-8-6-7-9-19(16)24/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyYJJGTUBHVACJSD-SFHVURJKSA-N
MW352.44 g/mol
LogP3.33
Rot. Bonds7

About (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide

(2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide (PubChem CID 94595755) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide
PubChem CID94595755
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCc1cncn1CC)n1cc(C(C)=O)c2ccccc21
InChIInChI=1S/C20H24N4O2/c1-4-18(20(26)22-11-15-10-21-13-23(15)5-2)24-12-17(14(3)25)16-8-6-7-9-19(16)24/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyYJJGTUBHVACJSD-SFHVURJKSA-N
XLogP3.33
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide?
The IUPAC name of (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide (CID 94595755) is (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide?
The canonical SMILES for (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide is CC[C@@H](C(=O)NCc1cncn1CC)n1cc(C(C)=O)c2ccccc21.
What is the InChIKey of (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide?
The InChIKey is YJJGTUBHVACJSD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-4-18(20(26)22-11-15-10-21-13-23(15)5-2)24-12-17(14(3)25)16-8-6-7-9-19(16)24/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,22,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide?
(2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide has a molecular weight of 352.44 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide is sourced from PubChem (CID 94595755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).