3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid

C23H20N4O2 — CID 87259339

IUPAC3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1ccccc1)CC2Cc1cccc2n[nH]nc12
InChIInChI=1S/C23H20N4O2/c28-23(29)17-9-10-19-18(11-16-7-4-8-20-22(16)25-26-24-20)14-27(21(19)12-17)13-15-5-2-1-3-6-15/h1-10,12,18H,11,13-14H2,(H,28,29)(H,24,25,26)
InChIKeyPUOLZBXGWLZOCW-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.00
Rot. Bonds5

About 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid

3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid (PubChem CID 87259339) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid
PubChem CID87259339
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1ccccc1)CC2Cc1cccc2n[nH]nc12
InChIInChI=1S/C23H20N4O2/c28-23(29)17-9-10-19-18(11-16-7-4-8-20-22(16)25-26-24-20)14-27(21(19)12-17)13-15-5-2-1-3-6-15/h1-10,12,18H,11,13-14H2,(H,28,29)(H,24,25,26)
InChIKeyPUOLZBXGWLZOCW-UHFFFAOYSA-N
XLogP4.00
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid (CID 87259339) is 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(Cc1ccccc1)CC2Cc1cccc2n[nH]nc12.
What is the InChIKey of 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is PUOLZBXGWLZOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c28-23(29)17-9-10-19-18(11-16-7-4-8-20-22(16)25-26-24-20)14-27(21(19)12-17)13-15-5-2-1-3-6-15/h1-10,12,18H,11,13-14H2,(H,28,29)(H,24,25,26).
What are the key properties of 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid?
3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-4-ylmethyl)-1-benzyl-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 87259339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).