3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid

C30H23NO5 — CID 53345607

IUPAC3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
InChIInChI=1S/C30H23NO5/c32-29(33)25-7-1-4-20(14-25)18-31-13-12-22-10-11-24(17-28(22)31)23-6-3-9-27(16-23)36-19-21-5-2-8-26(15-21)30(34)35/h1-17H,18-19H2,(H,32,33)(H,34,35)
InChIKeyILMDQJBAYMQEGG-UHFFFAOYSA-N
MW477.52 g/mol
LogP6.33
Rot. Bonds8

About 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid

3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid (PubChem CID 53345607) has the molecular formula C30H23NO5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid
PubChem CID53345607
Molecular FormulaC30H23NO5
Molecular Weight477.52 g/mol
Exact Mass477.16
IUPAC Name3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
InChIInChI=1S/C30H23NO5/c32-29(33)25-7-1-4-20(14-25)18-31-13-12-22-10-11-24(17-28(22)31)23-6-3-9-27(16-23)36-19-21-5-2-8-26(15-21)30(34)35/h1-17H,18-19H2,(H,32,33)(H,34,35)
InChIKeyILMDQJBAYMQEGG-UHFFFAOYSA-N
XLogP6.33
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid (CID 53345607) is 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(COc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1.
What is the InChIKey of 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is ILMDQJBAYMQEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO5/c32-29(33)25-7-1-4-20(14-25)18-31-13-12-22-10-11-24(17-28(22)31)23-6-3-9-27(16-23)36-19-21-5-2-8-26(15-21)30(34)35/h1-17H,18-19H2,(H,32,33)(H,34,35).
What are the key properties of 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid?
3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 477.52 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[(3-carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 53345607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).