[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate

C32H36N2O4 — CID 4526305

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCc1ccc(C(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H36N2O4/c1-2-20-7-9-24(10-8-20)29(35)19-38-30(36)28(14-25-18-33-27-6-4-3-5-26(25)27)34-31(37)32-15-21-11-22(16-32)13-23(12-21)17-32/h3-10,18,21-23,28,33H,2,11-17,19H2,1H3,(H,34,37)
InChIKeyHVSYAVKUNPVONV-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.40
Rot. Bonds9

About [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate

[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 4526305) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID4526305
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCc1ccc(C(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C32H36N2O4/c1-2-20-7-9-24(10-8-20)29(35)19-38-30(36)28(14-25-18-33-27-6-4-3-5-26(25)27)34-31(37)32-15-21-11-22(16-32)13-23(12-21)17-32/h3-10,18,21-23,28,33H,2,11-17,19H2,1H3,(H,34,37)
InChIKeyHVSYAVKUNPVONV-UHFFFAOYSA-N
XLogP5.40
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 7109465
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate
CID 126010097
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3515356
[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2105219
methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
CID 46933271
benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 6737186
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126339259
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4184240
methyl (3R,5R)-5-[[[(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]methyl]-3-benzyl-1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidine-3-carboxylate
CID 10842908
methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 42632390

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate (CID 4526305) is [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate is CCc1ccc(C(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is HVSYAVKUNPVONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-2-20-7-9-24(10-8-20)29(35)19-38-30(36)28(14-25-18-33-27-6-4-3-5-26(25)27)34-31(37)32-15-21-11-22(16-32)13-23(12-21)17-32/h3-10,18,21-23,28,33H,2,11-17,19H2,1H3,(H,34,37).
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 512.65 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4526305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).