3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid

C19H21NO2 — CID 115107241

IUPAC3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid
SMILESCC(Cc1cccc2c1N(Cc1ccccc1)CC2)C(=O)O
InChIInChI=1S/C19H21NO2/c1-14(19(21)22)12-17-9-5-8-16-10-11-20(18(16)17)13-15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,21,22)
InChIKeyMEGUWNACPNPCID-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.51
Rot. Bonds5

About 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid

3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid (PubChem CID 115107241) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid
PubChem CID115107241
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid
SMILESCC(Cc1cccc2c1N(Cc1ccccc1)CC2)C(=O)O
InChIInChI=1S/C19H21NO2/c1-14(19(21)22)12-17-9-5-8-16-10-11-20(18(16)17)13-15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,21,22)
InChIKeyMEGUWNACPNPCID-UHFFFAOYSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(cyclopropylmethyl)-2,3-dihydroindol-7-yl]-2-methylpropanoic acid
CID 115105719
1-(1-benzyl-2,3-dihydroindol-7-yl)propan-2-one
CID 115107224
1-(1-benzyl-2,3-dihydroindol-7-yl)ethanone
CID 115107236
3-(1-cyclohexyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid
CID 117118531
1-benzyl-7-methyl-2,3-dihydroindole
CID 11020518
2-(1-propyl-2,3-dihydroindol-7-yl)acetic acid
CID 115105698
3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
CID 114456468
1-(1-propyl-2,3-dihydroindol-7-yl)propan-2-amine
CID 115105633
3-[1-(2-methylpropyl)-2,3-dihydroindol-7-yl]propanoic acid
CID 115105715
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
(2R)-1-(1-benzyl-2,3-dihydroindol-5-yl)propan-2-amine
CID 125041450
1-[(4-methylphenyl)methyl]-2,3-dihydroindol-7-ol
CID 70867642

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid (CID 115107241) is 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid is CC(Cc1cccc2c1N(Cc1ccccc1)CC2)C(=O)O.
What is the InChIKey of 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid?
The InChIKey is MEGUWNACPNPCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14(19(21)22)12-17-9-5-8-16-10-11-20(18(16)17)13-15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,21,22).
What are the key properties of 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid?
3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid has a molecular weight of 295.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-2,3-dihydroindol-7-yl)-2-methylpropanoic acid is sourced from PubChem (CID 115107241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).