2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

C33H32N4O4 — CID 11526807

IUPAC2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(CN)cc21
InChIInChI=1S/C33H32N4O4/c1-3-37-20-24(27-11-7-21(18-34)14-31(27)37)15-22-8-9-23(32(38)36-19-25-6-4-5-13-35-25)16-29(22)28-12-10-26(41-2)17-30(28)33(39)40/h4-14,16-17,20H,3,15,18-19,34H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyWWSJVDYLBBMZPA-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.41
Rot. Bonds10

About 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 11526807) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
PubChem CID11526807
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Name2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(CN)cc21
InChIInChI=1S/C33H32N4O4/c1-3-37-20-24(27-11-7-21(18-34)14-31(27)37)15-22-8-9-23(32(38)36-19-25-6-4-5-13-35-25)16-29(22)28-12-10-26(41-2)17-30(28)33(39)40/h4-14,16-17,20H,3,15,18-19,34H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyWWSJVDYLBBMZPA-UHFFFAOYSA-N
XLogP5.41
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (CID 11526807) is 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is CCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(CN)cc21.
What is the InChIKey of 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The InChIKey is WWSJVDYLBBMZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-3-37-20-24(27-11-7-21(18-34)14-31(27)37)15-22-8-9-23(32(38)36-19-25-6-4-5-13-35-25)16-29(22)28-12-10-26(41-2)17-30(28)33(39)40/h4-14,16-17,20H,3,15,18-19,34H2,1-2H3,(H,36,38)(H,39,40).
What are the key properties of 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 548.64 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 11526807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).