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

C37H29NO6 — CID 71592500

IUPAC3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid
SMILESCOc1ccc(COc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)Oc6cccc(C(=O)O)c6)c5)c4c3)c2)cc1
InChIInChI=1S/C37H29NO6/c1-42-32-15-11-25(12-16-32)24-43-33-9-3-6-28(20-33)29-14-13-27-17-18-38(35(27)22-29)23-26-5-2-8-31(19-26)37(41)44-34-10-4-7-30(21-34)36(39)40/h2-22H,23-24H2,1H3,(H,39,40)
InChIKeyNIWCNADBZMAVOD-UHFFFAOYSA-N
MW583.64 g/mol
LogP7.86
Rot. Bonds10

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

3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid (PubChem CID 71592500) has the molecular formula C37H29NO6 and a molecular weight of 583.64 g/mol. Its IUPAC name is 3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid
PubChem CID71592500
Molecular FormulaC37H29NO6
Molecular Weight583.64 g/mol
Exact Mass583.20
IUPAC Name3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid
SMILESCOc1ccc(COc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)Oc6cccc(C(=O)O)c6)c5)c4c3)c2)cc1
InChIInChI=1S/C37H29NO6/c1-42-32-15-11-25(12-16-32)24-43-33-9-3-6-28(20-33)29-14-13-27-17-18-38(35(27)22-29)23-26-5-2-8-31(19-26)37(41)44-34-10-4-7-30(21-34)36(39)40/h2-22H,23-24H2,1H3,(H,39,40)
InChIKeyNIWCNADBZMAVOD-UHFFFAOYSA-N
XLogP7.86
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid?
The IUPAC name of 3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid (CID 71592500) is 3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid.
What is the SMILES notation for 3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid?
The canonical SMILES for 3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid is COc1ccc(COc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)Oc6cccc(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]oxybenzoic acid?
The InChIKey is NIWCNADBZMAVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29NO6/c1-42-32-15-11-25(12-16-32)24-43-33-9-3-6-28(20-33)29-14-13-27-17-18-38(35(27)22-29)23-26-5-2-8-31(19-26)37(41)44-34-10-4-7-30(21-34)36(39)40/h2-22H,23-24H2,1H3,(H,39,40).
What are the key properties of 3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid?
3-[3-[[6-[3-[(4-methoxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoyl]oxybenzoic acid has a molecular weight of 583.64 g/mol, XLogP of 7.86, 10 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]oxybenzoic acid is sourced from PubChem (CID 71592500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).