[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate

C27H19NO3 — CID 2479594

IUPAC[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
SMILESO=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C27H19NO3/c29-25(23-17-28-24-16-7-6-14-21(23)24)26(19-10-2-1-3-11-19)31-27(30)22-15-8-12-18-9-4-5-13-20(18)22/h1-17,26,28H/t26-/m0/s1
InChIKeyAFDYEORWZQZLOY-SANMLTNESA-N
MW405.45 g/mol
LogP6.10
Rot. Bonds5

About [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate (PubChem CID 2479594) has the molecular formula C27H19NO3 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
PubChem CID2479594
Molecular FormulaC27H19NO3
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
SMILESO=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C27H19NO3/c29-25(23-17-28-24-16-7-6-14-21(23)24)26(19-10-2-1-3-11-19)31-27(30)22-15-8-12-18-9-4-5-13-20(18)22/h1-17,26,28H/t26-/m0/s1
InChIKeyAFDYEORWZQZLOY-SANMLTNESA-N
XLogP6.10
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954517
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659552
(2-oxo-1,2-diphenylethyl) 3-(1H-indol-3-yl)-3-oxopropanoate
CID 140889277
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2125094
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513220

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate?
The IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate (CID 2479594) is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate?
The canonical SMILES for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate is O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate?
The InChIKey is AFDYEORWZQZLOY-SANMLTNESA-N. The full InChI is InChI=1S/C27H19NO3/c29-25(23-17-28-24-16-7-6-14-21(23)24)26(19-10-2-1-3-11-19)31-27(30)22-15-8-12-18-9-4-5-13-20(18)22/h1-17,26,28H/t26-/m0/s1.
What are the key properties of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate?
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 2479594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).