3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid

C30H26N2O3 — CID 146000640

IUPAC3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(CNc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
InChIInChI=1S/C30H26N2O3/c1-35-28-10-3-5-21(16-28)19-31-27-9-4-7-24(17-27)25-12-11-23-13-14-32(29(23)18-25)20-22-6-2-8-26(15-22)30(33)34/h2-18,31H,19-20H2,1H3,(H,33,34)
InChIKeyHZUINSYXUIGLJL-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.68
Rot. Bonds8

About 3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid

3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid (PubChem CID 146000640) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid
PubChem CID146000640
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Name3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(CNc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
InChIInChI=1S/C30H26N2O3/c1-35-28-10-3-5-21(16-28)19-31-27-9-4-7-24(17-27)25-12-11-23-13-14-32(29(23)18-25)20-22-6-2-8-26(15-22)30(33)34/h2-18,31H,19-20H2,1H3,(H,33,34)
InChIKeyHZUINSYXUIGLJL-UHFFFAOYSA-N
XLogP6.68
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.68
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-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid (CID 146000640) is 3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid is COc1cccc(CNc2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1.
What is the InChIKey of 3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is HZUINSYXUIGLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-35-28-10-3-5-21(16-28)19-31-27-9-4-7-24(17-27)25-12-11-23-13-14-32(29(23)18-25)20-22-6-2-8-26(15-22)30(33)34/h2-18,31H,19-20H2,1H3,(H,33,34).
What are the key properties of 3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid?
3-[[6-[3-[(3-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 462.55 g/mol, XLogP of 6.68, 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-methoxyphenyl)methylamino]phenyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).