(E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine

C22H27F3N4 — CID 143737270

IUPAC(E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine
SMILESCC/C(C)=C/N/C=C(\C)CN1CCc2ccc(-c3cc(C(F)(F)F)nn3C)cc21
InChIInChI=1S/C22H27F3N4/c1-5-15(2)12-26-13-16(3)14-29-9-8-17-6-7-18(10-20(17)29)19-11-21(22(23,24)25)27-28(19)4/h6-7,10-13,26H,5,8-9,14H2,1-4H3/b15-12+,16-13+
InChIKeyNVQIEIZNHXAILM-WSGPNKEYSA-N
MW404.48 g/mol
LogP5.28
Rot. Bonds6

About (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine

(E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine (PubChem CID 143737270) has the molecular formula C22H27F3N4 and a molecular weight of 404.48 g/mol. Its IUPAC name is (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine
PubChem CID143737270
Molecular FormulaC22H27F3N4
Molecular Weight404.48 g/mol
Exact Mass404.22
IUPAC Name(E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine
SMILESCC/C(C)=C/N/C=C(\C)CN1CCc2ccc(-c3cc(C(F)(F)F)nn3C)cc21
InChIInChI=1S/C22H27F3N4/c1-5-15(2)12-26-13-16(3)14-29-9-8-17-6-7-18(10-20(17)29)19-11-21(22(23,24)25)27-28(19)4/h6-7,10-13,26H,5,8-9,14H2,1-4H3/b15-12+,16-13+
InChIKeyNVQIEIZNHXAILM-WSGPNKEYSA-N
XLogP5.28
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine?
The IUPAC name of (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine (CID 143737270) is (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine.
What is the SMILES notation for (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine?
The canonical SMILES for (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine is CC/C(C)=C/N/C=C(\C)CN1CCc2ccc(-c3cc(C(F)(F)F)nn3C)cc21.
What is the InChIKey of (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine?
The InChIKey is NVQIEIZNHXAILM-WSGPNKEYSA-N. The full InChI is InChI=1S/C22H27F3N4/c1-5-15(2)12-26-13-16(3)14-29-9-8-17-6-7-18(10-20(17)29)19-11-21(22(23,24)25)27-28(19)4/h6-7,10-13,26H,5,8-9,14H2,1-4H3/b15-12+,16-13+.
What are the key properties of (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine?
(E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine has a molecular weight of 404.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[(E)-2-methyl-3-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindol-1-yl]prop-1-enyl]but-1-en-1-amine is sourced from PubChem (CID 143737270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).