3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

C24H24FN3O3 — CID 75116646

IUPAC3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESO=C1Cc2c(ccc3c2OCC(CNCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIInChI=1S/C24H24FN3O3/c25-14-2-4-20-17(8-14)16-7-13(1-3-19(16)27-20)10-26-11-15-12-30-24-18-9-23(29)28-21(18)5-6-22(24)31-15/h2,4-6,8,13,15,26-27H,1,3,7,9-12H2,(H,28,29)
InChIKeySDLSVMUKJMMARH-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.34
Rot. Bonds4

About 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (PubChem CID 75116646) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.

Molecular Properties

Compound Name3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
PubChem CID75116646
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESO=C1Cc2c(ccc3c2OCC(CNCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIInChI=1S/C24H24FN3O3/c25-14-2-4-20-17(8-14)16-7-13(1-3-19(16)27-20)10-26-11-15-12-30-24-18-9-23(29)28-21(18)5-6-22(24)31-15/h2,4-6,8,13,15,26-27H,1,3,7,9-12H2,(H,28,29)
InChIKeySDLSVMUKJMMARH-UHFFFAOYSA-N
XLogP3.34
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one with MolForge

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Related Compounds

2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine
CID 11996356
(6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride
CID 69235799
1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
CID 11997725
3-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11259845
2-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methylethanamine
CID 143281188
(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
CID 97104269
3-[[3-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
CID 75227731
N-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]cyclobutanamine
CID 69473938
N'-cyclobutyl-8-fluoro-N'-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]-3,4-dihydro-2H-chromene-5-carbohydrazide
CID 91471050
1-cyclopropyl-3-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)urea
CID 113096809
N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2,2-dimethylpropanamide
CID 113096752
2-[[(4-fluorophenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one
CID 15372519

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The IUPAC name of 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (CID 75116646) is 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.
What is the SMILES notation for 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The canonical SMILES for 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is O=C1Cc2c(ccc3c2OCC(CNCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1.
What is the InChIKey of 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The InChIKey is SDLSVMUKJMMARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-14-2-4-20-17(8-14)16-7-13(1-3-19(16)27-20)10-26-11-15-12-30-24-18-9-23(29)28-21(18)5-6-22(24)31-15/h2,4-6,8,13,15,26-27H,1,3,7,9-12H2,(H,28,29).
What are the key properties of 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one has a molecular weight of 421.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is sourced from PubChem (CID 75116646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).