1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one

C24H31NO3S — CID 58144358

IUPAC1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCc3ccccc32)cc1
InChIInChI=1S/C24H31NO3S/c1-19(2)29(27,28)17-7-3-4-9-23(26)18-20-11-13-22(14-12-20)25-16-15-21-8-5-6-10-24(21)25/h5-6,8,10-14,19H,3-4,7,9,15-18H2,1-2H3
InChIKeyDIYTWHTZRRRUBH-UHFFFAOYSA-N
MW413.58 g/mol
LogP4.88
Rot. Bonds10

About 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one

1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58144358) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58144358
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCc3ccccc32)cc1
InChIInChI=1S/C24H31NO3S/c1-19(2)29(27,28)17-7-3-4-9-23(26)18-20-11-13-22(14-12-20)25-16-15-21-8-5-6-10-24(21)25/h5-6,8,10-14,19H,3-4,7,9,15-18H2,1-2H3
InChIKeyDIYTWHTZRRRUBH-UHFFFAOYSA-N
XLogP4.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one (CID 58144358) is 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCc3ccccc32)cc1.
What is the InChIKey of 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is DIYTWHTZRRRUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-19(2)29(27,28)17-7-3-4-9-23(26)18-20-11-13-22(14-12-20)25-16-15-21-8-5-6-10-24(21)25/h5-6,8,10-14,19H,3-4,7,9,15-18H2,1-2H3.
What are the key properties of 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 413.58 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroindol-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58144358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).