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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Related Compounds

1-benzyl-2,2,3-trimethyl-3H-indole
CID 175564059
1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one
CID 134847338
2-(1-benzyl-2,2-dimethylpyrrolidin-3-yl)acetic acid
CID 83851242
2-[3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 23510007
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde
CID 174548669
1-benzyl-3-(2-oxobutyl)-3H-indol-2-one
CID 53381662
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)
CID 175865401
1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione
CID 175865402
2-[1-[[4-(hydroxymethyl)phenyl]methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 166178722
2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde
CID 174540012

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).