2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid

C18H19NO3 — CID 69023268

IUPAC2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid
SMILESCC1(O)C(CC(=O)O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-18(22)15(11-17(20)21)14-9-5-6-10-16(14)19(18)12-13-7-3-2-4-8-13/h2-10,15,22H,11-12H2,1H3,(H,20,21)
InChIKeyXHNFXYVUQUGSQR-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.97
Rot. Bonds4

About 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid

2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid (PubChem CID 69023268) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid
PubChem CID69023268
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid
SMILESCC1(O)C(CC(=O)O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-18(22)15(11-17(20)21)14-9-5-6-10-16(14)19(18)12-13-7-3-2-4-8-13/h2-10,15,22H,11-12H2,1H3,(H,20,21)
InChIKeyXHNFXYVUQUGSQR-UHFFFAOYSA-N
XLogP2.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid (CID 69023268) is 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid is CC1(O)C(CC(=O)O)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid?
The InChIKey is XHNFXYVUQUGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(22)15(11-17(20)21)14-9-5-6-10-16(14)19(18)12-13-7-3-2-4-8-13/h2-10,15,22H,11-12H2,1H3,(H,20,21).
What are the key properties of 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid?
2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid has a molecular weight of 297.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid is sourced from PubChem (CID 69023268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).