4-(1-methylindol-3-yl)butyl methanesulfonate

C14H19NO3S — CID 10107768

IUPAC4-(1-methylindol-3-yl)butyl methanesulfonate
SMILESCn1cc(CCCCOS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C14H19NO3S/c1-15-11-12(13-8-3-4-9-14(13)15)7-5-6-10-18-19(2,16)17/h3-4,8-9,11H,5-7,10H2,1-2H3
InChIKeyTVOVABFHVPALLX-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.48
Rot. Bonds6

About 4-(1-methylindol-3-yl)butyl methanesulfonate

4-(1-methylindol-3-yl)butyl methanesulfonate (PubChem CID 10107768) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(1-methylindol-3-yl)butyl methanesulfonate.

Molecular Properties

Compound Name4-(1-methylindol-3-yl)butyl methanesulfonate
PubChem CID10107768
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-(1-methylindol-3-yl)butyl methanesulfonate
SMILESCn1cc(CCCCOS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C14H19NO3S/c1-15-11-12(13-8-3-4-9-14(13)15)7-5-6-10-18-19(2,16)17/h3-4,8-9,11H,5-7,10H2,1-2H3
InChIKeyTVOVABFHVPALLX-UHFFFAOYSA-N
XLogP2.48
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.48
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

3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate
CID 10315672
3-decyl-1-methylindole
CID 10802084
3-(1-methylindol-3-yl)propan-1-amine
CID 3930315
2-(1-methylindol-3-yl)ethanesulfonyl chloride
CID 82483252
4-(1-methylindol-3-yl)butanamide
CID 175206986
3-(2-bromoethyl)-1-methylindole
CID 13153306
3-(benzenesulfonylmethyl)-1-methylindole
CID 146164754
3,4-dimethyl-N-[2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 113083935
1-(1,3-dihydroisoindol-2-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 141396393
3-(methoxymethyl)-1-methylindole
CID 18711466
methyl N-[2-(1-methylindol-3-yl)ethyl]carbamate
CID 14613226

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylindol-3-yl)butyl methanesulfonate?
The IUPAC name of 4-(1-methylindol-3-yl)butyl methanesulfonate (CID 10107768) is 4-(1-methylindol-3-yl)butyl methanesulfonate.
What is the SMILES notation for 4-(1-methylindol-3-yl)butyl methanesulfonate?
The canonical SMILES for 4-(1-methylindol-3-yl)butyl methanesulfonate is Cn1cc(CCCCOS(C)(=O)=O)c2ccccc21.
What is the InChIKey of 4-(1-methylindol-3-yl)butyl methanesulfonate?
The InChIKey is TVOVABFHVPALLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-15-11-12(13-8-3-4-9-14(13)15)7-5-6-10-18-19(2,16)17/h3-4,8-9,11H,5-7,10H2,1-2H3.
What are the key properties of 4-(1-methylindol-3-yl)butyl methanesulfonate?
4-(1-methylindol-3-yl)butyl methanesulfonate has a molecular weight of 281.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylindol-3-yl)butyl methanesulfonate is sourced from PubChem (CID 10107768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).