3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid

C30H25N3O3 — CID 90671791

IUPAC3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid
SMILESCC(=O)Nc1ccc(-c2cccc3c2ccn3-c2cccc(CNc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C30H25N3O3/c1-20(34)32-24-13-11-22(12-14-24)27-9-4-10-29-28(27)15-16-33(29)26-8-2-5-21(17-26)19-31-25-7-3-6-23(18-25)30(35)36/h2-18,31H,19H2,1H3,(H,32,34)(H,35,36)
InChIKeyYXFSBXSGROJNFH-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.57
Rot. Bonds7

About 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid

3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid (PubChem CID 90671791) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid
PubChem CID90671791
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid
SMILESCC(=O)Nc1ccc(-c2cccc3c2ccn3-c2cccc(CNc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C30H25N3O3/c1-20(34)32-24-13-11-22(12-14-24)27-9-4-10-29-28(27)15-16-33(29)26-8-2-5-21(17-26)19-31-25-7-3-6-23(18-25)30(35)36/h2-18,31H,19H2,1H3,(H,32,34)(H,35,36)
InChIKeyYXFSBXSGROJNFH-UHFFFAOYSA-N
XLogP6.57
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid (CID 90671791) is 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid is CC(=O)Nc1ccc(-c2cccc3c2ccn3-c2cccc(CNc3cccc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
The InChIKey is YXFSBXSGROJNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-20(34)32-24-13-11-22(12-14-24)27-9-4-10-29-28(27)15-16-33(29)26-8-2-5-21(17-26)19-31-25-7-3-6-23(18-25)30(35)36/h2-18,31H,19H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid?
3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid has a molecular weight of 475.55 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(4-acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 90671791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).