3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid

C21H17NO4 — CID 67684562

IUPAC3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid
SMILESCOc1ccc2c(c1)cc(-c1ccco1)n2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C21H17NO4/c1-25-17-7-8-18-16(11-17)12-19(20-6-3-9-26-20)22(18)13-14-4-2-5-15(10-14)21(23)24/h2-12H,13H2,1H3,(H,23,24)
InChIKeyMJJPKULUVJUBBS-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.66
Rot. Bonds5

About 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid

3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid (PubChem CID 67684562) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid
PubChem CID67684562
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid
SMILESCOc1ccc2c(c1)cc(-c1ccco1)n2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C21H17NO4/c1-25-17-7-8-18-16(11-17)12-19(20-6-3-9-26-20)22(18)13-14-4-2-5-15(10-14)21(23)24/h2-12H,13H2,1H3,(H,23,24)
InChIKeyMJJPKULUVJUBBS-UHFFFAOYSA-N
XLogP4.66
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[5-methoxy-2-(3-methoxyphenyl)indol-1-yl]methyl]benzoate
CID 67685081
methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate
CID 67684489
3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid
CID 67684519
methyl 3-[[2-(2-fluorophenyl)-5-methoxyindol-1-yl]methyl]benzoate
CID 67685235
1-benzyl-2-(furan-3-yl)-5-methoxyindole
CID 141287669
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
5-[[2-(2-fluorophenyl)-5-methoxyindol-1-yl]methyl]furan-2-carboxylic acid
CID 67685145
2-[1-(furan-2-yl)ethenyl]-5-methoxy-1-(methoxymethyl)indole
CID 19808713
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 154079979
5-methoxy-1-[(3-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
CID 20801220
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid (CID 67684562) is 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid is COc1ccc2c(c1)cc(-c1ccco1)n2Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid?
The InChIKey is MJJPKULUVJUBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-25-17-7-8-18-16(11-17)12-19(20-6-3-9-26-20)22(18)13-14-4-2-5-15(10-14)21(23)24/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid?
3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67684562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).