[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C25H25NO3 — CID 18556492

IUPAC[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C25H25NO3/c27-22(15-29-23(28)14-19-13-16-10-11-18(19)12-16)24-20-8-4-5-9-21(20)26-25(24)17-6-2-1-3-7-17/h1-9,16,18-19,26H,10-15H2/t16-,18-,19+/m1/s1
InChIKeyPKADICVCHBUFKV-QRQLOZEOSA-N
MW387.48 g/mol
LogP5.39
Rot. Bonds6

About [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 18556492) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID18556492
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C25H25NO3/c27-22(15-29-23(28)14-19-13-16-10-11-18(19)12-16)24-20-8-4-5-9-21(20)26-25(24)17-6-2-1-3-7-17/h1-9,16,18-19,26H,10-15H2/t16-,18-,19+/m1/s1
InChIKeyPKADICVCHBUFKV-QRQLOZEOSA-N
XLogP5.39
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2-oxo-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 7107170
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (3R)-oxolane-3-carboxylate
CID 95354546
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640637
ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11932781
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937963
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932785
[2-(benzhydrylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2352480
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23856170
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599864
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937894

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 18556492) is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is PKADICVCHBUFKV-QRQLOZEOSA-N. The full InChI is InChI=1S/C25H25NO3/c27-22(15-29-23(28)14-19-13-16-10-11-18(19)12-16)24-20-8-4-5-9-21(20)26-25(24)17-6-2-1-3-7-17/h1-9,16,18-19,26H,10-15H2/t16-,18-,19+/m1/s1.
What are the key properties of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 387.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 18556492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).