4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid

C19H21NO2 — CID 141175126

IUPAC4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
SMILESCC1N(Cc2ccc(C(=O)O)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C19H21NO2/c1-13-19(2,3)16-6-4-5-7-17(16)20(13)12-14-8-10-15(11-9-14)18(21)22/h4-11,13H,12H2,1-3H3,(H,21,22)
InChIKeyZLFAMIZTWMGWEK-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.07
Rot. Bonds3

About 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid

4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid (PubChem CID 141175126) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
PubChem CID141175126
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
SMILESCC1N(Cc2ccc(C(=O)O)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C19H21NO2/c1-13-19(2,3)16-6-4-5-7-17(16)20(13)12-14-8-10-15(11-9-14)18(21)22/h4-11,13H,12H2,1-3H3,(H,21,22)
InChIKeyZLFAMIZTWMGWEK-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-benzyl-2,3-dimethyl-2H-indol-3-yl)butane-1-sulfonic acid
CID 141113115
4-[[(2R)-3,3-dimethyl-2-pyridin-3-yl-2H-indol-1-yl]methyl]-N-hydroxybenzamide
CID 171354188
1-tert-butyl-2,3,3-trimethyl-2H-indole
CID 162296328
1-benzyl-3,3-dimethyl-2-prop-2-enyl-2H-indole
CID 11087073
hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide
CID 173098178
4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
CID 21401470
(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone
CID 132508524
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
sulfuric acid;1,2,3,3-tetramethyl-2H-indole
CID 69432557
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
CID 123375800
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid (CID 141175126) is 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid is CC1N(Cc2ccc(C(=O)O)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid?
The InChIKey is ZLFAMIZTWMGWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-13-19(2,3)16-6-4-5-7-17(16)20(13)12-14-8-10-15(11-9-14)18(21)22/h4-11,13H,12H2,1-3H3,(H,21,22).
What are the key properties of 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid?
4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid has a molecular weight of 295.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 141175126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).