[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate

C28H27NO3 — CID 7811434

IUPAC[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate
SMILESCCc1cccc2c(C(=O)[C@@H](OC(=O)[C@@H](CC)c3ccccc3)c3ccccc3)c[nH]c12
InChIInChI=1S/C28H27NO3/c1-3-19-16-11-17-23-24(18-29-25(19)23)26(30)27(21-14-9-6-10-15-21)32-28(31)22(4-2)20-12-7-5-8-13-20/h5-18,22,27,29H,3-4H2,1-2H3/t22-,27-/m0/s1
InChIKeyFTMGIYGHDYEQTH-CUNXSJBXSA-N
MW425.53 g/mol
LogP6.39
Rot. Bonds8

About [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate

[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate (PubChem CID 7811434) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate
PubChem CID7811434
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate
SMILESCCc1cccc2c(C(=O)[C@@H](OC(=O)[C@@H](CC)c3ccccc3)c3ccccc3)c[nH]c12
InChIInChI=1S/C28H27NO3/c1-3-19-16-11-17-23-24(18-29-25(19)23)26(30)27(21-14-9-6-10-15-21)32-28(31)22(4-2)20-12-7-5-8-13-20/h5-18,22,27,29H,3-4H2,1-2H3/t22-,27-/m0/s1
InChIKeyFTMGIYGHDYEQTH-CUNXSJBXSA-N
XLogP6.39
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate with MolForge

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Related Compounds

[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 7718003
[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-phenylpropanoate
CID 7654657
[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 25377470
(2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
CID 7599064
2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
CID 4849520
N-[2-[[2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]acetamide
CID 4826075
(2S)-2-cyclopentylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
CID 7599104
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methylphenyl)methylamino]-2-phenylethanone
CID 4851610
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811117
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-phenylmethyl]-1H-indole
CID 101447638
(E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid
CID 76847737

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate (CID 7811434) is [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate is CCc1cccc2c(C(=O)[C@@H](OC(=O)[C@@H](CC)c3ccccc3)c3ccccc3)c[nH]c12.
What is the InChIKey of [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate?
The InChIKey is FTMGIYGHDYEQTH-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H27NO3/c1-3-19-16-11-17-23-24(18-29-25(19)23)26(30)27(21-14-9-6-10-15-21)32-28(31)22(4-2)20-12-7-5-8-13-20/h5-18,22,27,29H,3-4H2,1-2H3/t22-,27-/m0/s1.
What are the key properties of [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate?
[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate has a molecular weight of 425.53 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 7811434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).