N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine

C25H31ClF2N6O — CID 145012808

IUPACN-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine
SMILESC=C(NC(=N/C1CCCC(NC(=O)/C(C)=N/C)C1)/C(F)=C\C)c1c[nH]c2c(F)cc(Cl)cc12.[H]N=C
InChIInChI=1S/C24H28ClF2N5O.CH3N/c1-5-20(26)23(31-16-7-6-8-17(11-16)32-24(33)14(3)28-4)30-13(2)19-12-29-22-18(19)9-15(25)10-21(22)27;1-2/h5,9-10,12,16-17,29H,2,6-8,11H2,1,3-4H3,(H,30,31)(H,32,33);2H,1H2/b20-5+,28-14+;
InChIKeyNRHRFTFZWDNZBX-XBIBDHKNSA-N
MW505.01 g/mol
LogP5.58
Rot. Bonds6

About N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine

N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine (PubChem CID 145012808) has the molecular formula C25H31ClF2N6O and a molecular weight of 505.01 g/mol. Its IUPAC name is N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine.

Molecular Properties

Compound NameN-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine
PubChem CID145012808
Molecular FormulaC25H31ClF2N6O
Molecular Weight505.01 g/mol
Exact Mass504.22
IUPAC NameN-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine
SMILESC=C(NC(=N/C1CCCC(NC(=O)/C(C)=N/C)C1)/C(F)=C\C)c1c[nH]c2c(F)cc(Cl)cc12.[H]N=C
InChIInChI=1S/C24H28ClF2N5O.CH3N/c1-5-20(26)23(31-16-7-6-8-17(11-16)32-24(33)14(3)28-4)30-13(2)19-12-29-22-18(19)9-15(25)10-21(22)27;1-2/h5,9-10,12,16-17,29H,2,6-8,11H2,1,3-4H3,(H,30,31)(H,32,33);2H,1H2/b20-5+,28-14+;
InChIKeyNRHRFTFZWDNZBX-XBIBDHKNSA-N
XLogP5.58
TPSA105.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine?
The IUPAC name of N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine (CID 145012808) is N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine.
What is the SMILES notation for N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine?
The canonical SMILES for N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine is C=C(NC(=N/C1CCCC(NC(=O)/C(C)=N/C)C1)/C(F)=C\C)c1c[nH]c2c(F)cc(Cl)cc12.[H]N=C.
What is the InChIKey of N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine?
The InChIKey is NRHRFTFZWDNZBX-XBIBDHKNSA-N. The full InChI is InChI=1S/C24H28ClF2N5O.CH3N/c1-5-20(26)23(31-16-7-6-8-17(11-16)32-24(33)14(3)28-4)30-13(2)19-12-29-22-18(19)9-15(25)10-21(22)27;1-2/h5,9-10,12,16-17,29H,2,6-8,11H2,1,3-4H3,(H,30,31)(H,32,33);2H,1H2/b20-5+,28-14+;.
What are the key properties of N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine?
N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine has a molecular weight of 505.01 g/mol, XLogP of 5.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-1-[1-(5-chloro-7-fluoro-1H-indol-3-yl)ethenylamino]-2-fluorobut-2-enylidene]amino]cyclohexyl]-2-methyliminopropanamide;methanimine is sourced from PubChem (CID 145012808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).