(3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one

C19H21FN2O3 — CID 58101379

IUPAC(3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one
SMILESO=C(/C=C1/C(=O)N(CC2CCC2)c2c(F)cccc21)N1CCOCC1
InChIInChI=1S/C19H21FN2O3/c20-16-6-2-5-14-15(11-17(23)21-7-9-25-10-8-21)19(24)22(18(14)16)12-13-3-1-4-13/h2,5-6,11,13H,1,3-4,7-10,12H2/b15-11+
InChIKeyKJZKXJIFKDYKIK-RVDMUPIBSA-N
MW344.39 g/mol
LogP2.21
Rot. Bonds3

About (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one

(3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one (PubChem CID 58101379) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one.

Molecular Properties

Compound Name(3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one
PubChem CID58101379
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name(3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one
SMILESO=C(/C=C1/C(=O)N(CC2CCC2)c2c(F)cccc21)N1CCOCC1
InChIInChI=1S/C19H21FN2O3/c20-16-6-2-5-14-15(11-17(23)21-7-9-25-10-8-21)19(24)22(18(14)16)12-13-3-1-4-13/h2,5-6,11,13H,1,3-4,7-10,12H2/b15-11+
InChIKeyKJZKXJIFKDYKIK-RVDMUPIBSA-N
XLogP2.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one?
The IUPAC name of (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one (CID 58101379) is (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one.
What is the SMILES notation for (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one?
The canonical SMILES for (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one is O=C(/C=C1/C(=O)N(CC2CCC2)c2c(F)cccc21)N1CCOCC1.
What is the InChIKey of (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one?
The InChIKey is KJZKXJIFKDYKIK-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H21FN2O3/c20-16-6-2-5-14-15(11-17(23)21-7-9-25-10-8-21)19(24)22(18(14)16)12-13-3-1-4-13/h2,5-6,11,13H,1,3-4,7-10,12H2/b15-11+.
What are the key properties of (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one?
(3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one has a molecular weight of 344.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(cyclobutylmethyl)-7-fluoro-3-(2-morpholin-4-yl-2-oxoethylidene)indol-2-one is sourced from PubChem (CID 58101379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).