N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine

C24H24F4N3O3+ — CID 170958623

IUPACN-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine
SMILESCOc1cc(N[C@@H]2/C(=[N+]3\CCO[C@H](C)C3)COc3cc(F)ccc32)c2cc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C24H24F4N3O3/c1-13-11-31(5-6-33-13)20-12-34-21-7-14(25)3-4-16(21)23(20)30-19-9-15(32-2)8-18-17(19)10-22(29-18)24(26,27)28/h3-4,7-10,13,23,29-30H,5-6,11-12H2,1-2H3/q+1/b31-20+/t13-,23+/m1/s1
InChIKeyZEXSWKDWKXQMKQ-FFEGIALLSA-N
MW478.47 g/mol
LogP4.75
Rot. Bonds3

About N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine

N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine (PubChem CID 170958623) has the molecular formula C24H24F4N3O3+ and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine.

Molecular Properties

Compound NameN-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine
PubChem CID170958623
Molecular FormulaC24H24F4N3O3+
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC NameN-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine
SMILESCOc1cc(N[C@@H]2/C(=[N+]3\CCO[C@H](C)C3)COc3cc(F)ccc32)c2cc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C24H24F4N3O3/c1-13-11-31(5-6-33-13)20-12-34-21-7-14(25)3-4-16(21)23(20)30-19-9-15(32-2)8-18-17(19)10-22(29-18)24(26,27)28/h3-4,7-10,13,23,29-30H,5-6,11-12H2,1-2H3/q+1/b31-20+/t13-,23+/m1/s1
InChIKeyZEXSWKDWKXQMKQ-FFEGIALLSA-N
XLogP4.75
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine?
The IUPAC name of N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine (CID 170958623) is N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine.
What is the SMILES notation for N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine?
The canonical SMILES for N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine is COc1cc(N[C@@H]2/C(=[N+]3\CCO[C@H](C)C3)COc3cc(F)ccc32)c2cc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine?
The InChIKey is ZEXSWKDWKXQMKQ-FFEGIALLSA-N. The full InChI is InChI=1S/C24H24F4N3O3/c1-13-11-31(5-6-33-13)20-12-34-21-7-14(25)3-4-16(21)23(20)30-19-9-15(32-2)8-18-17(19)10-22(29-18)24(26,27)28/h3-4,7-10,13,23,29-30H,5-6,11-12H2,1-2H3/q+1/b31-20+/t13-,23+/m1/s1.
What are the key properties of N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine?
N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine has a molecular weight of 478.47 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine is sourced from PubChem (CID 170958623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).