3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine

C17H18N2O3S — CID 69368603

IUPAC3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine
SMILESNCCCOc1cccc2ccn(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C17H18N2O3S/c18-11-5-13-22-16-9-4-6-14-10-12-19(17(14)16)23(20,21)15-7-2-1-3-8-15/h1-4,6-10,12H,5,11,13,18H2
InChIKeyAIDLCCLPKXXEKJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.61
Rot. Bonds6

About 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine

3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine (PubChem CID 69368603) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine
PubChem CID69368603
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine
SMILESNCCCOc1cccc2ccn(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C17H18N2O3S/c18-11-5-13-22-16-9-4-6-14-10-12-19(17(14)16)23(20,21)15-7-2-1-3-8-15/h1-4,6-10,12H,5,11,13,18H2
InChIKeyAIDLCCLPKXXEKJ-UHFFFAOYSA-N
XLogP2.61
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-7-bromoindole
CID 46738223
1-(benzenesulfonyl)-7-bromopyrrolo[2,3-c]pyridine
CID 164886533
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
4-[1-(benzenesulfonyl)indol-7-yl]piperazine-1-carboxylic acid
CID 22674223
1-(benzenesulfonyl)-6-chloro-7-(difluoromethoxy)indole
CID 142393270
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine
CID 164623148
2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid
CID 139561558
[1-(benzenesulfonyl)indol-4-yl]methanamine;hydrochloride
CID 68718223
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
CID 142772203
3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine
CID 82180142
3-anthracen-9-yloxypropan-1-amine;sulfuric acid
CID 21280798

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine (CID 69368603) is 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine is NCCCOc1cccc2ccn(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine?
The InChIKey is AIDLCCLPKXXEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c18-11-5-13-22-16-9-4-6-14-10-12-19(17(14)16)23(20,21)15-7-2-1-3-8-15/h1-4,6-10,12H,5,11,13,18H2.
What are the key properties of 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine?
3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine has a molecular weight of 330.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)indol-7-yl]oxypropan-1-amine is sourced from PubChem (CID 69368603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).