2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid

C19H19NO2 — CID 54330061

IUPAC2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid
SMILESCc1c(C)n(Cc2ccccc2)c2cc(CC(=O)O)ccc12
InChIInChI=1S/C19H19NO2/c1-13-14(2)20(12-15-6-4-3-5-7-15)18-10-16(11-19(21)22)8-9-17(13)18/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeySXRVTAVLQHHMPO-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.93
Rot. Bonds4

About 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid

2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid (PubChem CID 54330061) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid
PubChem CID54330061
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid
SMILESCc1c(C)n(Cc2ccccc2)c2cc(CC(=O)O)ccc12
InChIInChI=1S/C19H19NO2/c1-13-14(2)20(12-15-6-4-3-5-7-15)18-10-16(11-19(21)22)8-9-17(13)18/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeySXRVTAVLQHHMPO-UHFFFAOYSA-N
XLogP3.93
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid
CID 67727165
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
1-benzyl-5-bromo-2,3-dimethylindole
CID 25228820
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
CID 67244607
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylindole;ethane
CID 91141046
1-benzyl-5-hydroxy-2,6-dimethylindole-3-carboxamide
CID 3852732
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid (CID 54330061) is 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid is Cc1c(C)n(Cc2ccccc2)c2cc(CC(=O)O)ccc12.
What is the InChIKey of 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid?
The InChIKey is SXRVTAVLQHHMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-13-14(2)20(12-15-6-4-3-5-7-15)18-10-16(11-19(21)22)8-9-17(13)18/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid?
2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid has a molecular weight of 293.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid is sourced from PubChem (CID 54330061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).