3-(3-methylindol-1-yl)-2-phenylpropanoic acid

C18H17NO2 — CID 63073735

IUPAC3-(3-methylindol-1-yl)-2-phenylpropanoic acid
SMILESCc1cn(CC(C(=O)O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H17NO2/c1-13-11-19(17-10-6-5-9-15(13)17)12-16(18(20)21)14-7-3-2-4-8-14/h2-11,16H,12H2,1H3,(H,20,21)
InChIKeyKRUGHMFYFXMEHQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.82
Rot. Bonds4

About 3-(3-methylindol-1-yl)-2-phenylpropanoic acid

3-(3-methylindol-1-yl)-2-phenylpropanoic acid (PubChem CID 63073735) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(3-methylindol-1-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-methylindol-1-yl)-2-phenylpropanoic acid
PubChem CID63073735
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-(3-methylindol-1-yl)-2-phenylpropanoic acid
SMILESCc1cn(CC(C(=O)O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H17NO2/c1-13-11-19(17-10-6-5-9-15(13)17)12-16(18(20)21)14-7-3-2-4-8-14/h2-11,16H,12H2,1H3,(H,20,21)
InChIKeyKRUGHMFYFXMEHQ-UHFFFAOYSA-N
XLogP3.82
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-(3-methylindol-1-yl)propanoic acid
CID 64581102
(3-methylindol-1-yl)methanol
CID 54090827
(2S)-3-methyl-1-(3-methylindol-1-yl)butan-2-amine
CID 59622325
(3-methylindol-1-yl)methanesulfinate
CID 174435650
1-benzyl-3-methylindole;ethane
CID 145343697
2-(4-bromophenyl)-4-(3-methylindol-1-yl)-2-phenyl-N-propan-2-ylbutanamide
CID 72946730
3-methyl-1-(4-methylsulfonylbutyl)indole
CID 143998843
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
(2R)-N,N-dimethyl-2-[[2-(3-methylindol-1-yl)acetyl]amino]propanamide
CID 94388505
N,N-dimethyl-2-[[2-(3-methylindol-1-yl)acetyl]amino]propanamide
CID 49488611
(2R)-3-(2,6-dimethyl-4-oxo-1-pyridinyl)-2-phenylpropanoic acid
CID 124516998
3-(2-oxo-1H-imidazol-3-yl)-2-phenylpropanoic acid
CID 103124356

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylindol-1-yl)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-methylindol-1-yl)-2-phenylpropanoic acid (CID 63073735) is 3-(3-methylindol-1-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-methylindol-1-yl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-methylindol-1-yl)-2-phenylpropanoic acid is Cc1cn(CC(C(=O)O)c2ccccc2)c2ccccc12.
What is the InChIKey of 3-(3-methylindol-1-yl)-2-phenylpropanoic acid?
The InChIKey is KRUGHMFYFXMEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-11-19(17-10-6-5-9-15(13)17)12-16(18(20)21)14-7-3-2-4-8-14/h2-11,16H,12H2,1H3,(H,20,21).
What are the key properties of 3-(3-methylindol-1-yl)-2-phenylpropanoic acid?
3-(3-methylindol-1-yl)-2-phenylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylindol-1-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 63073735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).