3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine

C14H20N2O2S — CID 117171814

IUPAC3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine
SMILESCCS(=O)(=O)Cc1cn(C(C)C)c2cccc(N)c12
InChIInChI=1S/C14H20N2O2S/c1-4-19(17,18)9-11-8-16(10(2)3)13-7-5-6-12(15)14(11)13/h5-8,10H,4,9,15H2,1-3H3
InChIKeyNTTPIQVKMLZNIB-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.74
Rot. Bonds4

About 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine

3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine (PubChem CID 117171814) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine.

Molecular Properties

Compound Name3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine
PubChem CID117171814
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine
SMILESCCS(=O)(=O)Cc1cn(C(C)C)c2cccc(N)c12
InChIInChI=1S/C14H20N2O2S/c1-4-19(17,18)9-11-8-16(10(2)3)13-7-5-6-12(15)14(11)13/h5-8,10H,4,9,15H2,1-3H3
InChIKeyNTTPIQVKMLZNIB-UHFFFAOYSA-N
XLogP2.74
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine?
The IUPAC name of 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine (CID 117171814) is 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine.
What is the SMILES notation for 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine?
The canonical SMILES for 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine is CCS(=O)(=O)Cc1cn(C(C)C)c2cccc(N)c12.
What is the InChIKey of 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine?
The InChIKey is NTTPIQVKMLZNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-19(17,18)9-11-8-16(10(2)3)13-7-5-6-12(15)14(11)13/h5-8,10H,4,9,15H2,1-3H3.
What are the key properties of 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine?
3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine has a molecular weight of 280.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylmethyl)-1-propan-2-ylindol-4-amine is sourced from PubChem (CID 117171814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).