3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate

C19H21NO3S — CID 19979348

IUPAC3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C19H21NO3S/c1-15-9-11-17(12-10-15)24(21,22)23-13-5-6-16-14-20(2)19-8-4-3-7-18(16)19/h3-4,7-12,14H,5-6,13H2,1-2H3
InChIKeyNGUXIXBPKOCSIS-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.82
Rot. Bonds6

About 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate

3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate (PubChem CID 19979348) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
PubChem CID19979348
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C19H21NO3S/c1-15-9-11-17(12-10-15)24(21,22)23-13-5-6-16-14-20(2)19-8-4-3-7-18(16)19/h3-4,7-12,14H,5-6,13H2,1-2H3
InChIKeyNGUXIXBPKOCSIS-UHFFFAOYSA-N
XLogP3.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-methylindol-3-yl)butyl methanesulfonate
CID 10107768
4-(1-methylindol-3-yl)butanamide
CID 175206986
[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102101105
2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate
CID 88500596
3-(1-methylindol-3-yl)propan-1-amine
CID 3930315
2-(1-methylindol-3-yl)ethanesulfonyl chloride
CID 82483252
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate
CID 59987057
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
3-(benzenesulfonylmethyl)-1-methylindole
CID 146164754

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate (CID 19979348) is 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2cn(C)c3ccccc23)cc1.
What is the InChIKey of 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is NGUXIXBPKOCSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15-9-11-17(12-10-15)24(21,22)23-13-5-6-16-14-20(2)19-8-4-3-7-18(16)19/h3-4,7-12,14H,5-6,13H2,1-2H3.
What are the key properties of 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate?
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 343.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19979348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).