[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C24H23N3O4 — CID 43038114

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C24H23N3O4/c1-15-22(17-6-2-3-7-18(17)25-15)20(28)14-30-23(29)16-10-12-27(13-11-16)24-26-19-8-4-5-9-21(19)31-24/h2-9,16,25H,10-14H2,1H3
InChIKeyIWFOOWKVIVKRJG-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.26
Rot. Bonds5

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 43038114) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID43038114
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C24H23N3O4/c1-15-22(17-6-2-3-7-18(17)25-15)20(28)14-30-23(29)16-10-12-27(13-11-16)24-26-19-8-4-5-9-21(19)31-24/h2-9,16,25H,10-14H2,1H3
InChIKeyIWFOOWKVIVKRJG-UHFFFAOYSA-N
XLogP4.26
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
CID 10186986
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methylbenzoyl)anilino]propanoic acid
CID 10650300
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid
CID 10768484
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid
CID 10840507
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
CID 21700457
2-[3-Fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571543
2-[3-Fluoro-7-[(6-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571602
ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate
CID 10335561
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-methoxybenzoyl)anilino]propanoic acid
CID 10530998
(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclohexanecarbonyl)anilino]propanoic acid
CID 10674028
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(2-phenylacetyl)anilino]propanoic acid
CID 10721363
Ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
CID 44566021

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 43038114) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is IWFOOWKVIVKRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-15-22(17-6-2-3-7-18(17)25-15)20(28)14-30-23(29)16-10-12-27(13-11-16)24-26-19-8-4-5-9-21(19)31-24/h2-9,16,25H,10-14H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 43038114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).