3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid

C38H31NO6 — CID 53345608

IUPAC3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid
SMILESCOc1ccc(COc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)OCc6cccc(C(=O)O)c6)c5)c4c3)c2)cc1
InChIInChI=1S/C38H31NO6/c1-43-34-15-11-26(12-16-34)24-44-35-10-4-7-30(21-35)31-14-13-29-17-18-39(36(29)22-31)23-27-5-2-9-33(19-27)38(42)45-25-28-6-3-8-32(20-28)37(40)41/h2-22H,23-25H2,1H3,(H,40,41)
InChIKeyNQPSWHZSMNCFNL-UHFFFAOYSA-N
MW597.67 g/mol
LogP8.00
Rot. Bonds11

About 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid

3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid (PubChem CID 53345608) has the molecular formula C38H31NO6 and a molecular weight of 597.67 g/mol. Its IUPAC name is 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid
PubChem CID53345608
Molecular FormulaC38H31NO6
Molecular Weight597.67 g/mol
Exact Mass597.22
IUPAC Name3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid
SMILESCOc1ccc(COc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)OCc6cccc(C(=O)O)c6)c5)c4c3)c2)cc1
InChIInChI=1S/C38H31NO6/c1-43-34-15-11-26(12-16-34)24-44-35-10-4-7-30(21-35)31-14-13-29-17-18-39(36(29)22-31)23-27-5-2-9-33(19-27)38(42)45-25-28-6-3-8-32(20-28)37(40)41/h2-22H,23-25H2,1H3,(H,40,41)
InChIKeyNQPSWHZSMNCFNL-UHFFFAOYSA-N
XLogP8.00
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid with MolForge

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Related Compounds

2-[(1-{3-[(6-Benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1H-indol-4-YL)oxy]-2-methylpropanoic acid
CID 16090858
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
[(1-{3-[(6-Benzoyl-1-Propyl-2-Naphthyl)oxy]propyl}-1h-Indol-5-Yl)oxy]acetic Acid
CID 16090857
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
3-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 9889247
4-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 9889248
4-(1-Benzhydryl-5-cyano-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 9934500

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid (CID 53345608) is 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid is COc1ccc(COc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)OCc6cccc(C(=O)O)c6)c5)c4c3)c2)cc1.
What is the InChIKey of 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid?
The InChIKey is NQPSWHZSMNCFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO6/c1-43-34-15-11-26(12-16-34)24-44-35-10-4-7-30(21-35)31-14-13-29-17-18-39(36(29)22-31)23-27-5-2-9-33(19-27)38(42)45-25-28-6-3-8-32(20-28)37(40)41/h2-22H,23-25H2,1H3,(H,40,41).
What are the key properties of 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid?
3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid has a molecular weight of 597.67 g/mol, XLogP of 8.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxymethyl]benzoic acid is sourced from PubChem (CID 53345608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).