3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid

C16H21NO3 — CID 117122358

IUPAC3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(CC(C)C(=O)O)cn(C(C)C)c2c1
InChIInChI=1S/C16H21NO3/c1-10(2)17-9-12(7-11(3)16(18)19)14-6-5-13(20-4)8-15(14)17/h5-6,8-11H,7H2,1-4H3,(H,18,19)
InChIKeyDIYNNPNOHDTQMV-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.49
Rot. Bonds5

About 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid

3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid (PubChem CID 117122358) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
PubChem CID117122358
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
SMILESCOc1ccc2c(CC(C)C(=O)O)cn(C(C)C)c2c1
InChIInChI=1S/C16H21NO3/c1-10(2)17-9-12(7-11(3)16(18)19)14-6-5-13(20-4)8-15(14)17/h5-6,8-11H,7H2,1-4H3,(H,18,19)
InChIKeyDIYNNPNOHDTQMV-UHFFFAOYSA-N
XLogP3.49
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881645
3-(6-methoxy-1-propan-2-ylindol-2-yl)-2-methylpropanoic acid
CID 117122967
2-(5-methoxy-1-propan-2-ylindol-3-yl)propanoic acid
CID 117121168
3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
CID 117346912
N-[2-(5-methoxy-1-propan-2-ylindol-3-yl)ethyl]acetamide
CID 86078316
2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid
CID 83944589
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-(1-ethyl-6-methoxyindol-3-yl)propanoic acid
CID 117122339
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
CID 117349142
2-[1-(2-aminoethyl)-6-methoxyindol-3-yl]acetic acid
CID 83945216
3-(6-methoxyisoquinolin-1-yl)-2-methylpropanoic acid
CID 116995409
3-(6-methoxy-2,1-benzoxazol-3-yl)-2-methylpropanoic acid
CID 105495901

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid (CID 117122358) is 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid is COc1ccc2c(CC(C)C(=O)O)cn(C(C)C)c2c1.
What is the InChIKey of 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid?
The InChIKey is DIYNNPNOHDTQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)17-9-12(7-11(3)16(18)19)14-6-5-13(20-4)8-15(14)17/h5-6,8-11H,7H2,1-4H3,(H,18,19).
What are the key properties of 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid?
3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117122358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).