2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid

C17H21NO4 — CID 142479070

IUPAC2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid
SMILESCc1cn(C(C)C(=O)O)c2ccc(C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C17H21NO4/c1-10-9-18(11(2)15(19)20)14-7-6-12(8-13(10)14)16(21)22-17(3,4)5/h6-9,11H,1-5H3,(H,19,20)
InChIKeyLRAZDFMWLNUXFN-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.55
Rot. Bonds3

About 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid

2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid (PubChem CID 142479070) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid
PubChem CID142479070
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid
SMILESCc1cn(C(C)C(=O)O)c2ccc(C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C17H21NO4/c1-10-9-18(11(2)15(19)20)14-7-6-12(8-13(10)14)16(21)22-17(3,4)5/h6-9,11H,1-5H3,(H,19,20)
InChIKeyLRAZDFMWLNUXFN-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic 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

3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid
CID 90817925
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
4-[1-(3,5-dimethylindol-1-yl)-2,2-dimethylpropyl]-N-hydroxybenzamide
CID 87383896
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 2-(3-bromoindol-1-yl)propanoate
CID 66338478
tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
CID 90162227

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid?
The IUPAC name of 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid (CID 142479070) is 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid is Cc1cn(C(C)C(=O)O)c2ccc(C(=O)OC(C)(C)C)cc12.
What is the InChIKey of 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid?
The InChIKey is LRAZDFMWLNUXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-9-18(11(2)15(19)20)14-7-6-12(8-13(10)14)16(21)22-17(3,4)5/h6-9,11H,1-5H3,(H,19,20).
What are the key properties of 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid?
2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 142479070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).