1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid

C25H27N5O3 — CID 166402578

IUPAC1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1cn(CC2CN(Cc3ccccc3)CCCO2)nn1
InChIInChI=1S/C25H27N5O3/c31-25(32)24-13-20-9-4-5-10-23(20)30(24)16-21-15-29(27-26-21)18-22-17-28(11-6-12-33-22)14-19-7-2-1-3-8-19/h1-5,7-10,13,15,22H,6,11-12,14,16-18H2,(H,31,32)
InChIKeyOWKFDOCEBGAIOH-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.27
Rot. Bonds7

About 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid

1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid (PubChem CID 166402578) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid
PubChem CID166402578
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1cn(CC2CN(Cc3ccccc3)CCCO2)nn1
InChIInChI=1S/C25H27N5O3/c31-25(32)24-13-20-9-4-5-10-23(20)30(24)16-21-15-29(27-26-21)18-22-17-28(11-6-12-33-22)14-19-7-2-1-3-8-19/h1-5,7-10,13,15,22H,6,11-12,14,16-18H2,(H,31,32)
InChIKeyOWKFDOCEBGAIOH-UHFFFAOYSA-N
XLogP3.27
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic 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 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid (CID 166402578) is 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid is O=C(O)c1cc2ccccc2n1Cc1cn(CC2CN(Cc3ccccc3)CCCO2)nn1.
What is the InChIKey of 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid?
The InChIKey is OWKFDOCEBGAIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-25(32)24-13-20-9-4-5-10-23(20)30(24)16-21-15-29(27-26-21)18-22-17-28(11-6-12-33-22)14-19-7-2-1-3-8-19/h1-5,7-10,13,15,22H,6,11-12,14,16-18H2,(H,31,32).
What are the key properties of 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid?
1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 166402578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).