[4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate

C20H28N2O5 — CID 101192186

IUPAC[4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate
SMILESCCCCOCCCNC(=O)CCC(=O)OC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H28N2O5/c1-2-3-14-26-15-6-12-21-18(23)9-10-19(24)27-20(25)22-13-11-16-7-4-5-8-17(16)22/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,21,23)
InChIKeySMOBBYIGPHIIFT-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.82
Rot. Bonds10

About [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate

[4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate (PubChem CID 101192186) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name[4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate
PubChem CID101192186
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name[4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate
SMILESCCCCOCCCNC(=O)CCC(=O)OC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H28N2O5/c1-2-3-14-26-15-6-12-21-18(23)9-10-19(24)27-20(25)22-13-11-16-7-4-5-8-17(16)22/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,21,23)
InChIKeySMOBBYIGPHIIFT-UHFFFAOYSA-N
XLogP2.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea
CID 23574254
N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 111495414
[4-oxo-4-(4-phenylpiperazin-1-yl)butanoyl] 2,3-dihydroindole-1-carboxylate
CID 101192189
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
CID 51260991
methyl 5-(2,3-dihydroindole-1-carbonylamino)pentanoate
CID 60591298
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3-methoxypropyl)urea
CID 46383502
N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108506566
methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate
CID 110983814
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272

Frequently Asked Questions

What is the IUPAC name of [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate?
The IUPAC name of [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate (CID 101192186) is [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate?
The canonical SMILES for [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate is CCCCOCCCNC(=O)CCC(=O)OC(=O)N1CCc2ccccc21.
What is the InChIKey of [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate?
The InChIKey is SMOBBYIGPHIIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-2-3-14-26-15-6-12-21-18(23)9-10-19(24)27-20(25)22-13-11-16-7-4-5-8-17(16)22/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,21,23).
What are the key properties of [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate?
[4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 101192186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).