2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid

C13H17NO2 — CID 117199572

IUPAC2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid
SMILESCc1cccc2c1C(CC(C)C(=O)O)CN2
InChIInChI=1S/C13H17NO2/c1-8-4-3-5-11-12(8)10(7-14-11)6-9(2)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeySSTCCBPBRQXBGT-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.61
Rot. Bonds3

About 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid

2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid (PubChem CID 117199572) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid
PubChem CID117199572
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid
SMILESCc1cccc2c1C(CC(C)C(=O)O)CN2
InChIInChI=1S/C13H17NO2/c1-8-4-3-5-11-12(8)10(7-14-11)6-9(2)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeySSTCCBPBRQXBGT-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid (CID 117199572) is 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid is Cc1cccc2c1C(CC(C)C(=O)O)CN2.
What is the InChIKey of 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid?
The InChIKey is SSTCCBPBRQXBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-4-3-5-11-12(8)10(7-14-11)6-9(2)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid?
2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-2,3-dihydro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 117199572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).