1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole

C26H35NO2S — CID 59231417

IUPAC1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole
SMILESCC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCc4ccccc43)cc2)CC1
InChIInChI=1S/C26H35NO2S/c1-20(2)30(28,29)19-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)27-18-17-24-5-3-4-6-26(24)27/h3-6,13-16,20-21,23H,7-12,17-19H2,1-2H3
InChIKeyPVSXRPDVUBRJLD-UHFFFAOYSA-N
MW425.64 g/mol
LogP5.94
Rot. Bonds7

About 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole

1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole (PubChem CID 59231417) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole
PubChem CID59231417
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC Name1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole
SMILESCC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCc4ccccc43)cc2)CC1
InChIInChI=1S/C26H35NO2S/c1-20(2)30(28,29)19-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)27-18-17-24-5-3-4-6-26(24)27/h3-6,13-16,20-21,23H,7-12,17-19H2,1-2H3
InChIKeyPVSXRPDVUBRJLD-UHFFFAOYSA-N
XLogP5.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole?
The IUPAC name of 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole (CID 59231417) is 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole.
What is the SMILES notation for 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole?
The canonical SMILES for 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole is CC(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCc4ccccc43)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole?
The InChIKey is PVSXRPDVUBRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-20(2)30(28,29)19-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)27-18-17-24-5-3-4-6-26(24)27/h3-6,13-16,20-21,23H,7-12,17-19H2,1-2H3.
What are the key properties of 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole?
1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole has a molecular weight of 425.64 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole is sourced from PubChem (CID 59231417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).