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

C27H27NO3 — CID 3911430

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate
SMILESO=C(c1c[nH]c2ccccc12)C(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C27H27NO3/c29-24(22-16-28-23-9-5-4-8-21(22)23)25(20-6-2-1-3-7-20)31-26(30)27-13-17-10-18(14-27)12-19(11-17)15-27/h1-9,16-19,25,28H,10-15H2
InChIKeyIVPVSYSGKZFCTK-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.85
Rot. Bonds5

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

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate (PubChem CID 3911430) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate
PubChem CID3911430
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate
SMILESO=C(c1c[nH]c2ccccc12)C(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C27H27NO3/c29-24(22-16-28-23-9-5-4-8-21(22)23)25(20-6-2-1-3-7-20)31-26(30)27-13-17-10-18(14-27)12-19(11-17)15-27/h1-9,16-19,25,28H,10-15H2
InChIKeyIVPVSYSGKZFCTK-UHFFFAOYSA-N
XLogP5.85
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406892
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2478158
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[(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] 2,3-dimethylbenzoate
CID 4571389
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659552
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2125094
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954517

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate (CID 3911430) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate is O=C(c1c[nH]c2ccccc12)C(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate?
The InChIKey is IVPVSYSGKZFCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c29-24(22-16-28-23-9-5-4-8-21(22)23)25(20-6-2-1-3-7-20)31-26(30)27-13-17-10-18(14-27)12-19(11-17)15-27/h1-9,16-19,25,28H,10-15H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3911430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).