1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one

C17H18N2O3S — CID 781533

IUPAC1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIInChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3
InChIKeyHTONIJRZZRKKQF-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.60
Rot. Bonds3

About 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one

1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one (PubChem CID 781533) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one.

Molecular Properties

Compound Name1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one
PubChem CID781533
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIInChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3
InChIKeyHTONIJRZZRKKQF-UHFFFAOYSA-N
XLogP2.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one?
The IUPAC name of 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one (CID 781533) is 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one.
What is the SMILES notation for 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one?
The canonical SMILES for 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one is CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23.
What is the InChIKey of 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one?
The InChIKey is HTONIJRZZRKKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3.
What are the key properties of 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one?
1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one has a molecular weight of 330.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one is sourced from PubChem (CID 781533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).