5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one

C17H14FN3O3S — CID 10269818

IUPAC5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one
SMILESNCCS(=O)(=O)c1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIInChI=1S/C17H14FN3O3S/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)25(23,24)7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)
InChIKeyPIGVRBXVSCGJKI-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.27
Rot. Bonds4

About 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one

5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one (PubChem CID 10269818) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one
PubChem CID10269818
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one
SMILESNCCS(=O)(=O)c1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIInChI=1S/C17H14FN3O3S/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)25(23,24)7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)
InChIKeyPIGVRBXVSCGJKI-UHFFFAOYSA-N
XLogP2.27
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one?
The IUPAC name of 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one (CID 10269818) is 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one?
The canonical SMILES for 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one is NCCS(=O)(=O)c1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O.
What is the InChIKey of 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one?
The InChIKey is PIGVRBXVSCGJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)25(23,24)7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22).
What are the key properties of 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one?
5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one has a molecular weight of 359.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylsulfonyl)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 10269818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).