N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide

C25H30N2O4 — CID 131968881

IUPACN-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESO=C(CCc1ccc(O)c(O)c1)NC(C(=O)N1CCc2ccccc21)C1CCCCC1
InChIInChI=1S/C25H30N2O4/c28-21-12-10-17(16-22(21)29)11-13-23(30)26-24(19-7-2-1-3-8-19)25(31)27-15-14-18-6-4-5-9-20(18)27/h4-6,9-10,12,16,19,24,28-29H,1-3,7-8,11,13-15H2,(H,26,30)
InChIKeyCTKBAPUQCPUICU-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.68
Rot. Bonds6

About N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide

N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 131968881) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID131968881
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESO=C(CCc1ccc(O)c(O)c1)NC(C(=O)N1CCc2ccccc21)C1CCCCC1
InChIInChI=1S/C25H30N2O4/c28-21-12-10-17(16-22(21)29)11-13-23(30)26-24(19-7-2-1-3-8-19)25(31)27-15-14-18-6-4-5-9-20(18)27/h4-6,9-10,12,16,19,24,28-29H,1-3,7-8,11,13-15H2,(H,26,30)
InChIKeyCTKBAPUQCPUICU-UHFFFAOYSA-N
XLogP3.68
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-1-cyclohexyl-2-oxoethyl)-3-naphthalen-2-ylpropanamide
CID 142442818
1-cyclohexyl-3-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 92881765
1-cyclohexyl-3-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 92881427
3-cyclohexyl-2-(2,3-dihydroindole-1-carbonylamino)propanoic acid
CID 166748735
2-cyclohexylsulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 23887511
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049765
2-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methylamino]-N-propan-2-ylacetamide
CID 9049766
N-cyclopropyl-2-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 9053395
N-(cyclohexylmethyl)-2,3-dihydroindole-1-carboxamide
CID 67190094
N-cyclopentyl-3-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110983412
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
N-cycloheptyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69221349

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide (CID 131968881) is N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide is O=C(CCc1ccc(O)c(O)c1)NC(C(=O)N1CCc2ccccc21)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is CTKBAPUQCPUICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-21-12-10-17(16-22(21)29)11-13-23(30)26-24(19-7-2-1-3-8-19)25(31)27-15-14-18-6-4-5-9-20(18)27/h4-6,9-10,12,16,19,24,28-29H,1-3,7-8,11,13-15H2,(H,26,30).
What are the key properties of N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide?
N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 422.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 131968881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).