1-(benzenesulfonyl)-4-(3-methoxypropyl)indole

C18H19NO3S — CID 68880039

IUPAC1-(benzenesulfonyl)-4-(3-methoxypropyl)indole
SMILESCOCCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-22-14-6-8-15-7-5-11-18-17(15)12-13-19(18)23(20,21)16-9-3-2-4-10-16/h2-5,7,9-13H,6,8,14H2,1H3
InChIKeyBBWYEQPMKZFSIZ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.46
Rot. Bonds6

About 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole

1-(benzenesulfonyl)-4-(3-methoxypropyl)indole (PubChem CID 68880039) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(3-methoxypropyl)indole
PubChem CID68880039
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name1-(benzenesulfonyl)-4-(3-methoxypropyl)indole
SMILESCOCCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-22-14-6-8-15-7-5-11-18-17(15)12-13-19(18)23(20,21)16-9-3-2-4-10-16/h2-5,7,9-13H,6,8,14H2,1H3
InChIKeyBBWYEQPMKZFSIZ-UHFFFAOYSA-N
XLogP3.46
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole?
The IUPAC name of 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole (CID 68880039) is 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole is COCCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole?
The InChIKey is BBWYEQPMKZFSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-22-14-6-8-15-7-5-11-18-17(15)12-13-19(18)23(20,21)16-9-3-2-4-10-16/h2-5,7,9-13H,6,8,14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole?
1-(benzenesulfonyl)-4-(3-methoxypropyl)indole has a molecular weight of 329.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(3-methoxypropyl)indole is sourced from PubChem (CID 68880039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).