3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one

C25H25FN2O2 — CID 68580753

IUPAC3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1cc(C=C2C(=O)Nc3ccc(F)cc32)c2ccccc(OCCCN(C)C)c1-2
InChIInChI=1S/C25H25FN2O2/c1-16-13-17(14-21-20-15-18(26)9-10-22(20)27-25(21)29)19-7-4-5-8-23(24(16)19)30-12-6-11-28(2)3/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,27,29)
InChIKeyYMXYPDNRDMMODA-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.06
Rot. Bonds6

About 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one

3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 68580753) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID68580753
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1cc(C=C2C(=O)Nc3ccc(F)cc32)c2ccccc(OCCCN(C)C)c1-2
InChIInChI=1S/C25H25FN2O2/c1-16-13-17(14-21-20-15-18(26)9-10-22(20)27-25(21)29)19-7-4-5-8-23(24(16)19)30-12-6-11-28(2)3/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,27,29)
InChIKeyYMXYPDNRDMMODA-UHFFFAOYSA-N
XLogP5.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[[4-[3-(diethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 52942593
(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 68580347
(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
CID 52949935
(3Z)-5-fluoro-3-[[3-methyl-4-(2-morpholin-4-ylethoxy)azulen-1-yl]methylidene]-1H-indol-2-one
CID 52946208
ethyl 4-[[(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]piperidine-1-carboxylate
CID 68582422
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
(3Z)-3-[(1,3-dimethylazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 68581049
(3Z)-3-[[7-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 25264341
(3Z)-3-[(1,3-dibromoazulen-2-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 59301613
(3E)-5-fluoro-3-[(1-fluoroazulen-2-yl)methylidene]-1H-indol-2-one
CID 59301657
3-benzylidene-5-fluoro-1H-indol-2-one
CID 4245425
3-(dimethylaminomethylidene)-5-fluoro-1H-indol-2-one
CID 70497193

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one (CID 68580753) is 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one is Cc1cc(C=C2C(=O)Nc3ccc(F)cc32)c2ccccc(OCCCN(C)C)c1-2.
What is the InChIKey of 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is YMXYPDNRDMMODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-16-13-17(14-21-20-15-18(26)9-10-22(20)27-25(21)29)19-7-4-5-8-23(24(16)19)30-12-6-11-28(2)3/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,27,29).
What are the key properties of 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one?
3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 404.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 68580753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).