4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine

C24H28ClF2N3 — CID 145099574

IUPAC4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine
SMILESC=C(CCc1c[nH]c2c(Cl)c(C)ccc12)N(C)Cc1ccc(F)c(F)c1.C=CNC
InChIInChI=1S/C21H21ClF2N2.C3H7N/c1-13-4-8-17-16(11-25-21(17)20(13)22)7-5-14(2)26(3)12-15-6-9-18(23)19(24)10-15;1-3-4-2/h4,6,8-11,25H,2,5,7,12H2,1,3H3;3-4H,1H2,2H3
InChIKeyWPPHWKDANJODGU-UHFFFAOYSA-N
MW431.96 g/mol
LogP6.34
Rot. Bonds7

About 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine

4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine (PubChem CID 145099574) has the molecular formula C24H28ClF2N3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine.

Molecular Properties

Compound Name4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine
PubChem CID145099574
Molecular FormulaC24H28ClF2N3
Molecular Weight431.96 g/mol
Exact Mass431.19
IUPAC Name4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine
SMILESC=C(CCc1c[nH]c2c(Cl)c(C)ccc12)N(C)Cc1ccc(F)c(F)c1.C=CNC
InChIInChI=1S/C21H21ClF2N2.C3H7N/c1-13-4-8-17-16(11-25-21(17)20(13)22)7-5-14(2)26(3)12-15-6-9-18(23)19(24)10-15;1-3-4-2/h4,6,8-11,25H,2,5,7,12H2,1,3H3;3-4H,1H2,2H3
InChIKeyWPPHWKDANJODGU-UHFFFAOYSA-N
XLogP6.34
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(7-chloro-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-formylpropanamide;ethane;methanamine
CID 145099548
2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
N-[(3,4-difluorophenyl)methyl]-3-[(3,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 55557770
N-[(3,4-difluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139161
N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 26622391
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 119233339
N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide
CID 112725264
ethyl N-[(3,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60729593
N'-[(3,4-difluorophenyl)methyl]-N,N'-dimethylmethanediamine
CID 115226993
3-(1H-indol-3-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 31180102

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine?
The IUPAC name of 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine (CID 145099574) is 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine.
What is the SMILES notation for 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine?
The canonical SMILES for 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine is C=C(CCc1c[nH]c2c(Cl)c(C)ccc12)N(C)Cc1ccc(F)c(F)c1.C=CNC.
What is the InChIKey of 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine?
The InChIKey is WPPHWKDANJODGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2.C3H7N/c1-13-4-8-17-16(11-25-21(17)20(13)22)7-5-14(2)26(3)12-15-6-9-18(23)19(24)10-15;1-3-4-2/h4,6,8-11,25H,2,5,7,12H2,1,3H3;3-4H,1H2,2H3.
What are the key properties of 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine?
4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine has a molecular weight of 431.96 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-6-methyl-1H-indol-3-yl)-N-[(3,4-difluorophenyl)methyl]-N-methylbut-1-en-2-amine;N-methylethenamine is sourced from PubChem (CID 145099574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).