[1-(3-anilinopropyl)indol-5-yl] methanesulfonate

C18H20N2O3S — CID 90932806

IUPAC[1-(3-anilinopropyl)indol-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(ccn2CCCNc2ccccc2)c1
InChIInChI=1S/C18H20N2O3S/c1-24(21,22)23-17-8-9-18-15(14-17)10-13-20(18)12-5-11-19-16-6-3-2-4-7-16/h2-4,6-10,13-14,19H,5,11-12H2,1H3
InChIKeyVHCSSYNZAHVFIC-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.48
Rot. Bonds7

About [1-(3-anilinopropyl)indol-5-yl] methanesulfonate

[1-(3-anilinopropyl)indol-5-yl] methanesulfonate (PubChem CID 90932806) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [1-(3-anilinopropyl)indol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(3-anilinopropyl)indol-5-yl] methanesulfonate
PubChem CID90932806
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[1-(3-anilinopropyl)indol-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(ccn2CCCNc2ccccc2)c1
InChIInChI=1S/C18H20N2O3S/c1-24(21,22)23-17-8-9-18-15(14-17)10-13-20(18)12-5-11-19-16-6-3-2-4-7-16/h2-4,6-10,13-14,19H,5,11-12H2,1H3
InChIKeyVHCSSYNZAHVFIC-UHFFFAOYSA-N
XLogP3.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[3-(5-phenylmethoxyindol-1-yl)propyl]methanesulfonamide
CID 177163810
methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate
CID 11385963
1-(3-ethylsulfonylpropyl)-5-methoxyindole
CID 116619453
5-methoxy-1-(3-phenoxypropyl)indole
CID 110831444
3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline
CID 63506789
N-[3-(6-bromoindol-1-yl)propyl]aniline
CID 63506154
1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038
5-ethoxy-1-(3-ethylsulfonylpropyl)indole
CID 116623921
1-(3-methylsulfonylpropyl)-5-propoxyindole
CID 116625606
1-(3-fluoropropyl)-5-propan-2-yloxyindole
CID 116625898
N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline
CID 19361591
6-(5-methoxyindol-1-yl)hexan-1-ol
CID 107707082

Frequently Asked Questions

What is the IUPAC name of [1-(3-anilinopropyl)indol-5-yl] methanesulfonate?
The IUPAC name of [1-(3-anilinopropyl)indol-5-yl] methanesulfonate (CID 90932806) is [1-(3-anilinopropyl)indol-5-yl] methanesulfonate.
What is the SMILES notation for [1-(3-anilinopropyl)indol-5-yl] methanesulfonate?
The canonical SMILES for [1-(3-anilinopropyl)indol-5-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2c(ccn2CCCNc2ccccc2)c1.
What is the InChIKey of [1-(3-anilinopropyl)indol-5-yl] methanesulfonate?
The InChIKey is VHCSSYNZAHVFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24(21,22)23-17-8-9-18-15(14-17)10-13-20(18)12-5-11-19-16-6-3-2-4-7-16/h2-4,6-10,13-14,19H,5,11-12H2,1H3.
What are the key properties of [1-(3-anilinopropyl)indol-5-yl] methanesulfonate?
[1-(3-anilinopropyl)indol-5-yl] methanesulfonate has a molecular weight of 344.44 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-anilinopropyl)indol-5-yl] methanesulfonate is sourced from PubChem (CID 90932806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).