ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate

C22H22N2O4 — CID 126206528

IUPACethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)n2cc(C(C)=O)c3ccccc32)cc1
InChIInChI=1S/C22H22N2O4/c1-4-28-22(27)16-9-11-17(12-10-16)23-21(26)14(2)24-13-19(15(3)25)18-7-5-6-8-20(18)24/h5-14H,4H2,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyRGAHWDVWWXOZSW-CQSZACIVSA-N
MW378.43 g/mol
LogP4.22
Rot. Bonds6

About ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate

ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate (PubChem CID 126206528) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate
PubChem CID126206528
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Nameethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)n2cc(C(C)=O)c3ccccc32)cc1
InChIInChI=1S/C22H22N2O4/c1-4-28-22(27)16-9-11-17(12-10-16)23-21(26)14(2)24-13-19(15(3)25)18-7-5-6-8-20(18)24/h5-14H,4H2,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyRGAHWDVWWXOZSW-CQSZACIVSA-N
XLogP4.22
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate (CID 126206528) is ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](C)n2cc(C(C)=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate?
The InChIKey is RGAHWDVWWXOZSW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-28-22(27)16-9-11-17(12-10-16)23-21(26)14(2)24-13-19(15(3)25)18-7-5-6-8-20(18)24/h5-14H,4H2,1-3H3,(H,23,26)/t14-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate?
ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-(3-acetylindol-1-yl)propanoyl]amino]benzoate is sourced from PubChem (CID 126206528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).