1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid

C20H21NO4 — CID 155061325

IUPAC1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCOC(O)c1cccc(Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C20H21NO4/c1-12-13(2)21(18-8-7-15(19(22)23)10-17(12)18)11-14-5-4-6-16(9-14)20(24)25-3/h4-10,20,24H,11H2,1-3H3,(H,22,23)
InChIKeyVJCVILNVQGEVHY-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.64
Rot. Bonds5

About 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid

1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid (PubChem CID 155061325) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
PubChem CID155061325
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCOC(O)c1cccc(Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C20H21NO4/c1-12-13(2)21(18-8-7-15(19(22)23)10-17(12)18)11-14-5-4-6-16(9-14)20(24)25-3/h4-10,20,24H,11H2,1-3H3,(H,22,23)
InChIKeyVJCVILNVQGEVHY-UHFFFAOYSA-N
XLogP3.64
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940312
N,2,3-trimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940314
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid
CID 29267362
2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid
CID 89273700
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71109704
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid (CID 155061325) is 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid is COC(O)c1cccc(Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1.
What is the InChIKey of 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is VJCVILNVQGEVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-13(2)21(18-8-7-15(19(22)23)10-17(12)18)11-14-5-4-6-16(9-14)20(24)25-3/h4-10,20,24H,11H2,1-3H3,(H,22,23).
What are the key properties of 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 155061325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).