3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid

C22H27N3O3 — CID 170315864

IUPAC3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)c(C)c2c1N(C)NN2c1cc(CO)c2c(c1)CCC2
InChIInChI=1S/C22H27N3O3/c1-13-9-15(7-8-20(27)28)14(2)22-21(13)24(3)23-25(22)18-10-16-5-4-6-19(16)17(11-18)12-26/h9-11,23,26H,4-8,12H2,1-3H3,(H,27,28)
InChIKeyDGKPMPQZPNXISK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.31
Rot. Bonds5

About 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid

3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid (PubChem CID 170315864) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid
PubChem CID170315864
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid
SMILESCc1cc(CCC(=O)O)c(C)c2c1N(C)NN2c1cc(CO)c2c(c1)CCC2
InChIInChI=1S/C22H27N3O3/c1-13-9-15(7-8-20(27)28)14(2)22-21(13)24(3)23-25(22)18-10-16-5-4-6-19(16)17(11-18)12-26/h9-11,23,26H,4-8,12H2,1-3H3,(H,27,28)
InChIKeyDGKPMPQZPNXISK-UHFFFAOYSA-N
XLogP3.31
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic 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 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid (CID 170315864) is 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid is Cc1cc(CCC(=O)O)c(C)c2c1N(C)NN2c1cc(CO)c2c(c1)CCC2.
What is the InChIKey of 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid?
The InChIKey is DGKPMPQZPNXISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-13-9-15(7-8-20(27)28)14(2)22-21(13)24(3)23-25(22)18-10-16-5-4-6-19(16)17(11-18)12-26/h9-11,23,26H,4-8,12H2,1-3H3,(H,27,28).
What are the key properties of 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid?
3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 170315864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).