4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid

C19H18N2O4 — CID 14708686

IUPAC4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(C)=O)cc21
InChIInChI=1S/C19H18N2O4/c1-12(22)20-16-6-5-13-7-8-21(17(13)10-16)11-15-4-3-14(19(23)24)9-18(15)25-2/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyHTXFMCWDJUQLAB-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.35
Rot. Bonds5

About 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid

4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid (PubChem CID 14708686) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid
PubChem CID14708686
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(C)=O)cc21
InChIInChI=1S/C19H18N2O4/c1-12(22)20-16-6-5-13-7-8-21(17(13)10-16)11-15-4-3-14(19(23)24)9-18(15)25-2/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyHTXFMCWDJUQLAB-UHFFFAOYSA-N
XLogP3.35
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 14708767
3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 23365898
methyl 4-[[6-[2-(cyclopentylmethylamino)-2-oxoethyl]indol-1-yl]methyl]-3-methoxybenzoate
CID 14882505
4-[[6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-N-(2-hydroxy-3-methylphenyl)sulfonyl-3-methoxybenzamide
CID 70352931
4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxy-N-(4-nitrophenyl)sulfonylbenzamide
CID 14753063
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid
CID 103047013
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
diphenylcarbamoyl 4-[[6-[acetyl(cyclopentyl)amino]indol-1-yl]methyl]-3-methoxybenzoate
CID 88666007
4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid
CID 155676599
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256

Frequently Asked Questions

What is the IUPAC name of 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid (CID 14708686) is 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(C)=O)cc21.
What is the InChIKey of 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid?
The InChIKey is HTXFMCWDJUQLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12(22)20-16-6-5-13-7-8-21(17(13)10-16)11-15-4-3-14(19(23)24)9-18(15)25-2/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid?
4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-acetamidoindol-1-yl)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14708686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).