5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid

C29H25N3O2 — CID 174512055

IUPAC5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid
SMILESNCc1cccc(Nc2ccc3c(c2)c(-c2ccccc2)c(C(=O)O)n3Cc2ccccc2)c1
InChIInChI=1S/C29H25N3O2/c30-18-21-10-7-13-23(16-21)31-24-14-15-26-25(17-24)27(22-11-5-2-6-12-22)28(29(33)34)32(26)19-20-8-3-1-4-9-20/h1-17,31H,18-19,30H2,(H,33,34)
InChIKeyROFUUAWZMZVTIR-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.26
Rot. Bonds7

About 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid

5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid (PubChem CID 174512055) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid
PubChem CID174512055
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid
SMILESNCc1cccc(Nc2ccc3c(c2)c(-c2ccccc2)c(C(=O)O)n3Cc2ccccc2)c1
InChIInChI=1S/C29H25N3O2/c30-18-21-10-7-13-23(16-21)31-24-14-15-26-25(17-24)27(22-11-5-2-6-12-22)28(29(33)34)32(26)19-20-8-3-1-4-9-20/h1-17,31H,18-19,30H2,(H,33,34)
InChIKeyROFUUAWZMZVTIR-UHFFFAOYSA-N
XLogP6.26
TPSA80.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid?
The IUPAC name of 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid (CID 174512055) is 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid.
What is the SMILES notation for 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid?
The canonical SMILES for 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid is NCc1cccc(Nc2ccc3c(c2)c(-c2ccccc2)c(C(=O)O)n3Cc2ccccc2)c1.
What is the InChIKey of 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid?
The InChIKey is ROFUUAWZMZVTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c30-18-21-10-7-13-23(16-21)31-24-14-15-26-25(17-24)27(22-11-5-2-6-12-22)28(29(33)34)32(26)19-20-8-3-1-4-9-20/h1-17,31H,18-19,30H2,(H,33,34).
What are the key properties of 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid?
5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)anilino]-1-benzyl-3-phenylindole-2-carboxylic acid is sourced from PubChem (CID 174512055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).