N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C44H52F3N7O4S2 — CID 170597284

IUPACN-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESC=CN=C.CCNc1ccc(S(C)(=O)=O)cc1OC.COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C31H32F3N5OS.C10H15NO3S.C3H5N/c1-40-30-19-25(41-2)10-11-28(30)36-15-5-6-23-18-26-27(8-3-9-29(26)39(23)21-31(32,33)34)37-22-12-16-38(17-13-22)24-7-4-14-35-20-24;1-4-11-9-6-5-8(15(3,12)13)7-10(9)14-2;1-3-4-2/h3-4,7-11,14,18-20,22,36-37H,12-13,15-17,21H2,1-2H3;5-7,11H,4H2,1-3H3;3H,1-2H2
InChIKeyDMFMJESLDGHLSD-UHFFFAOYSA-N
MW864.07 g/mol
LogP9.23
Rot. Bonds13

About N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 170597284) has the molecular formula C44H52F3N7O4S2 and a molecular weight of 864.07 g/mol. Its IUPAC name is N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID170597284
Molecular FormulaC44H52F3N7O4S2
Molecular Weight864.07 g/mol
Exact Mass863.35
IUPAC NameN-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESC=CN=C.CCNc1ccc(S(C)(=O)=O)cc1OC.COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C31H32F3N5OS.C10H15NO3S.C3H5N/c1-40-30-19-25(41-2)10-11-28(30)36-15-5-6-23-18-26-27(8-3-9-29(26)39(23)21-31(32,33)34)37-22-12-16-38(17-13-22)24-7-4-14-35-20-24;1-4-11-9-6-5-8(15(3,12)13)7-10(9)14-2;1-3-4-2/h3-4,7-11,14,18-20,22,36-37H,12-13,15-17,21H2,1-2H3;5-7,11H,4H2,1-3H3;3H,1-2H2
InChIKeyDMFMJESLDGHLSD-UHFFFAOYSA-N
XLogP9.23
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.07
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 170597284) is N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is C=CN=C.CCNc1ccc(S(C)(=O)=O)cc1OC.COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(c4cccnc4)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is DMFMJESLDGHLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5OS.C10H15NO3S.C3H5N/c1-40-30-19-25(41-2)10-11-28(30)36-15-5-6-23-18-26-27(8-3-9-29(26)39(23)21-31(32,33)34)37-22-12-16-38(17-13-22)24-7-4-14-35-20-24;1-4-11-9-6-5-8(15(3,12)13)7-10(9)14-2;1-3-4-2/h3-4,7-11,14,18-20,22,36-37H,12-13,15-17,21H2,1-2H3;5-7,11H,4H2,1-3H3;3H,1-2H2.
What are the key properties of N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 864.07 g/mol, XLogP of 9.23, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenylmethanimine;N-ethyl-2-methoxy-4-methylsulfonylaniline;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-pyridin-3-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 170597284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).