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

C18H17NO2 — CID 814714

IUPAC(3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid
SMILESCn1cc([C@@H](CC(=O)O)c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17NO2/c1-19-12-16(14-9-5-6-10-17(14)19)15(11-18(20)21)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyXVWRQAZBQVTVJA-HNNXBMFYSA-N
MW279.34 g/mol
LogP3.78
Rot. Bonds4

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

(3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid (PubChem CID 814714) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid
PubChem CID814714
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid
SMILESCn1cc([C@@H](CC(=O)O)c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17NO2/c1-19-12-16(14-9-5-6-10-17(14)19)15(11-18(20)21)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyXVWRQAZBQVTVJA-HNNXBMFYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid (CID 814714) is (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid is Cn1cc([C@@H](CC(=O)O)c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid?
The InChIKey is XVWRQAZBQVTVJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-19-12-16(14-9-5-6-10-17(14)19)15(11-18(20)21)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid?
(3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 814714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).