1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one

C20H29NO3S — CID 58145050

IUPAC1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H29NO3S/c1-16(2)25(23,24)14-7-3-4-10-18(22)11-8-9-17-15-21-20-13-6-5-12-19(17)20/h5-6,12-13,15-16,21H,3-4,7-11,14H2,1-2H3
InChIKeyZTDALVDRMZLZQR-UHFFFAOYSA-N
MW363.52 g/mol
LogP4.44
Rot. Bonds11

About 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one

1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one (PubChem CID 58145050) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one
PubChem CID58145050
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H29NO3S/c1-16(2)25(23,24)14-7-3-4-10-18(22)11-8-9-17-15-21-20-13-6-5-12-19(17)20/h5-6,12-13,15-16,21H,3-4,7-11,14H2,1-2H3
InChIKeyZTDALVDRMZLZQR-UHFFFAOYSA-N
XLogP4.44
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-11-(1H-indol-3-yl)undecane-2,8-dione
CID 58248576
6-(1H-indol-3-yl)hexan-3-one
CID 58575746
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
4-(1H-indol-3-yl)butanamide
CID 588715
N-(2,3-dimethylbutyl)-4-(1H-indol-3-yl)butanamide
CID 64597246
4-(1H-indol-3-yl)-N-(1-phenylethyl)butanamide
CID 4806761
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
N-[1-(4-bromophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 24544612
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one?
The IUPAC name of 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one (CID 58145050) is 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one?
The canonical SMILES for 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one is CC(C)S(=O)(=O)CCCCCC(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one?
The InChIKey is ZTDALVDRMZLZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-16(2)25(23,24)14-7-3-4-10-18(22)11-8-9-17-15-21-20-13-6-5-12-19(17)20/h5-6,12-13,15-16,21H,3-4,7-11,14H2,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one?
1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one has a molecular weight of 363.52 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-9-propan-2-ylsulfonylnonan-4-one is sourced from PubChem (CID 58145050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).