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

C31H28N2O3 — CID 146000750

IUPAC3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(CN(C)c2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
InChIInChI=1S/C31H28N2O3/c1-32(20-23-7-4-11-29(17-23)36-2)28-10-5-8-25(18-28)26-13-12-24-14-15-33(30(24)19-26)21-22-6-3-9-27(16-22)31(34)35/h3-19H,20-21H2,1-2H3,(H,34,35)
InChIKeyLSJFYGNFAHDMFW-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.70
Rot. Bonds8

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

3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid (PubChem CID 146000750) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid
PubChem CID146000750
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(CN(C)c2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
InChIInChI=1S/C31H28N2O3/c1-32(20-23-7-4-11-29(17-23)36-2)28-10-5-8-25(18-28)26-13-12-24-14-15-33(30(24)19-26)21-22-6-3-9-27(16-22)31(34)35/h3-19H,20-21H2,1-2H3,(H,34,35)
InChIKeyLSJFYGNFAHDMFW-UHFFFAOYSA-N
XLogP6.70
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid (CID 146000750) is 3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid is COc1cccc(CN(C)c2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1.
What is the InChIKey of 3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is LSJFYGNFAHDMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-32(20-23-7-4-11-29(17-23)36-2)28-10-5-8-25(18-28)26-13-12-24-14-15-33(30(24)19-26)21-22-6-3-9-27(16-22)31(34)35/h3-19H,20-21H2,1-2H3,(H,34,35).
What are the key properties of 3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid?
3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 476.58 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[(3-methoxyphenyl)methyl-methylamino]phenyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).