N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine

C19H22N2O2S — CID 24861190

IUPACN-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C19H22N2O2S/c1-2-12-20-13-11-15-7-6-10-17-19(15)18(14-21-17)24(22,23)16-8-4-3-5-9-16/h3-10,14,20-21H,2,11-13H2,1H3
InChIKeyCQNQTEGBNDNNMO-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.54
Rot. Bonds7

About N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine

N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine (PubChem CID 24861190) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine
PubChem CID24861190
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C19H22N2O2S/c1-2-12-20-13-11-15-7-6-10-17-19(15)18(14-21-17)24(22,23)16-8-4-3-5-9-16/h3-10,14,20-21H,2,11-13H2,1H3
InChIKeyCQNQTEGBNDNNMO-UHFFFAOYSA-N
XLogP3.54
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine (CID 24861190) is N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine is CCCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine?
The InChIKey is CQNQTEGBNDNNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-2-12-20-13-11-15-7-6-10-17-19(15)18(14-21-17)24(22,23)16-8-4-3-5-9-16/h3-10,14,20-21H,2,11-13H2,1H3.
What are the key properties of N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine?
N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine has a molecular weight of 342.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 24861190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).