3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole

C24H25NO2S — CID 167172156

IUPAC3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole
SMILESCc1ccc(S(=O)(=O)C(C)C23CCC4(c5c[nH]c6ccccc56)CC42C3)cc1
InChIInChI=1S/C24H25NO2S/c1-16-7-9-18(10-8-16)28(26,27)17(2)22-11-12-23(15-24(22,23)14-22)20-13-25-21-6-4-3-5-19(20)21/h3-10,13,17,25H,11-12,14-15H2,1-2H3
InChIKeyOIROZFCRHXXPGG-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.15
Rot. Bonds4

About 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole

3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole (PubChem CID 167172156) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole.

Molecular Properties

Compound Name3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole
PubChem CID167172156
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole
SMILESCc1ccc(S(=O)(=O)C(C)C23CCC4(c5c[nH]c6ccccc56)CC42C3)cc1
InChIInChI=1S/C24H25NO2S/c1-16-7-9-18(10-8-16)28(26,27)17(2)22-11-12-23(15-24(22,23)14-22)20-13-25-21-6-4-3-5-19(20)21/h3-10,13,17,25H,11-12,14-15H2,1-2H3
InChIKeyOIROZFCRHXXPGG-UHFFFAOYSA-N
XLogP5.15
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole?
The IUPAC name of 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole (CID 167172156) is 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole.
What is the SMILES notation for 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole?
The canonical SMILES for 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole is Cc1ccc(S(=O)(=O)C(C)C23CCC4(c5c[nH]c6ccccc56)CC42C3)cc1.
What is the InChIKey of 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole?
The InChIKey is OIROZFCRHXXPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-16-7-9-18(10-8-16)28(26,27)17(2)22-11-12-23(15-24(22,23)14-22)20-13-25-21-6-4-3-5-19(20)21/h3-10,13,17,25H,11-12,14-15H2,1-2H3.
What are the key properties of 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole?
3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole has a molecular weight of 391.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(4-methylphenyl)sulfonylethyl]-3-tricyclo[4.1.0.01,3]heptanyl]-1H-indole is sourced from PubChem (CID 167172156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).