3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid

C17H21NO4 — CID 24720875

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
SMILESCC(CC(=O)O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H21NO4/c1-11(9-15(19)20)13-10-18(16(21)22-17(2,3)4)14-8-6-5-7-12(13)14/h5-8,10-11H,9H2,1-4H3,(H,19,20)
InChIKeyJPMVLMBCHRXPLT-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.00
Rot. Bonds3

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid (PubChem CID 24720875) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
PubChem CID24720875
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
SMILESCC(CC(=O)O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H21NO4/c1-11(9-15(19)20)13-10-18(16(21)22-17(2,3)4)14-8-6-5-7-12(13)14/h5-8,10-11H,9H2,1-4H3,(H,19,20)
InChIKeyJPMVLMBCHRXPLT-UHFFFAOYSA-N
XLogP4.00
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
tert-butyl 3-[(2R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]indole-1-carboxylate
CID 124518299
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 174538355
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
(3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 170183884
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate
CID 71764563
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[(R)-amino-[2-(2-hydroxyethyl)phenyl]methyl]indole-1-carboxylate
CID 25257746

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid (CID 24720875) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid is CC(CC(=O)O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid?
The InChIKey is JPMVLMBCHRXPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(9-15(19)20)13-10-18(16(21)22-17(2,3)4)14-8-6-5-7-12(13)14/h5-8,10-11H,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid has a molecular weight of 303.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 24720875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).