2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole

C20H21NOS — CID 134937120

IUPAC2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole
SMILESCCCCCC1(c2cc3ccccc3[nH]2)Oc2ccccc2S1
InChIInChI=1S/C20H21NOS/c1-2-3-8-13-20(22-17-11-6-7-12-18(17)23-20)19-14-15-9-4-5-10-16(15)21-19/h4-7,9-12,14,21H,2-3,8,13H2,1H3
InChIKeyRQQWFLOMOCJVLT-UHFFFAOYSA-N
MW323.46 g/mol
LogP6.09
Rot. Bonds5

About 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole

2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole (PubChem CID 134937120) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole.

Molecular Properties

Compound Name2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole
PubChem CID134937120
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole
SMILESCCCCCC1(c2cc3ccccc3[nH]2)Oc2ccccc2S1
InChIInChI=1S/C20H21NOS/c1-2-3-8-13-20(22-17-11-6-7-12-18(17)23-20)19-14-15-9-4-5-10-16(15)21-19/h4-7,9-12,14,21H,2-3,8,13H2,1H3
InChIKeyRQQWFLOMOCJVLT-UHFFFAOYSA-N
XLogP6.09
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole?
The IUPAC name of 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole (CID 134937120) is 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole.
What is the SMILES notation for 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole?
The canonical SMILES for 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole is CCCCCC1(c2cc3ccccc3[nH]2)Oc2ccccc2S1.
What is the InChIKey of 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole?
The InChIKey is RQQWFLOMOCJVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-2-3-8-13-20(22-17-11-6-7-12-18(17)23-20)19-14-15-9-4-5-10-16(15)21-19/h4-7,9-12,14,21H,2-3,8,13H2,1H3.
What are the key properties of 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole?
2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole has a molecular weight of 323.46 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole is sourced from PubChem (CID 134937120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).