butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate

C24H36N2O3 — CID 5244631

IUPACbutyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate
SMILESCCCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C24H36N2O3/c1-6-7-12-29-23(28)21(26-22(27)13-17(2)15-24(3,4)5)14-18-16-25-20-11-9-8-10-19(18)20/h8-11,16-17,21,25H,6-7,12-15H2,1-5H3,(H,26,27)
InChIKeyRZNRNCBOXCSIBL-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.00
Rot. Bonds10

About butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate

butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate (PubChem CID 5244631) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate.

Molecular Properties

Compound Namebutyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate
PubChem CID5244631
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Namebutyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate
SMILESCCCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C24H36N2O3/c1-6-7-12-29-23(28)21(26-22(27)13-17(2)15-24(3,4)5)14-18-16-25-20-11-9-8-10-19(18)20/h8-11,16-17,21,25H,6-7,12-15H2,1-5H3,(H,26,27)
InChIKeyRZNRNCBOXCSIBL-UHFFFAOYSA-N
XLogP5.00
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate with MolForge

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Related Compounds

butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 22216507
butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3333545
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
(2R)-2-[[(4R)-5-amino-4-(butoxycarbonylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 69036637
[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride
CID 140663136
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate?
The IUPAC name of butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate (CID 5244631) is butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate.
What is the SMILES notation for butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate?
The canonical SMILES for butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate is CCCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate?
The InChIKey is RZNRNCBOXCSIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-6-7-12-29-23(28)21(26-22(27)13-17(2)15-24(3,4)5)14-18-16-25-20-11-9-8-10-19(18)20/h8-11,16-17,21,25H,6-7,12-15H2,1-5H3,(H,26,27).
What are the key properties of butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate?
butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate has a molecular weight of 400.56 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate is sourced from PubChem (CID 5244631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).