7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole

C22H21F3N4O — CID 167255552

IUPAC7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole
SMILESC=C1CCN(c2ncc(C(F)(F)F)cn2)C/C1=C(/C)c1ccc(OC)c2[nH]ccc12
InChIInChI=1S/C22H21F3N4O/c1-13-7-9-29(21-27-10-15(11-28-21)22(23,24)25)12-18(13)14(2)16-4-5-19(30-3)20-17(16)6-8-26-20/h4-6,8,10-11,26H,1,7,9,12H2,2-3H3/b18-14+
InChIKeyVPLCVMNXKWYDFZ-NBVRZTHBSA-N
MW414.43 g/mol
LogP5.23
Rot. Bonds3

About 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole

7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole (PubChem CID 167255552) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole.

Molecular Properties

Compound Name7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole
PubChem CID167255552
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole
SMILESC=C1CCN(c2ncc(C(F)(F)F)cn2)C/C1=C(/C)c1ccc(OC)c2[nH]ccc12
InChIInChI=1S/C22H21F3N4O/c1-13-7-9-29(21-27-10-15(11-28-21)22(23,24)25)12-18(13)14(2)16-4-5-19(30-3)20-17(16)6-8-26-20/h4-6,8,10-11,26H,1,7,9,12H2,2-3H3/b18-14+
InChIKeyVPLCVMNXKWYDFZ-NBVRZTHBSA-N
XLogP5.23
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole?
The IUPAC name of 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole (CID 167255552) is 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole.
What is the SMILES notation for 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole?
The canonical SMILES for 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole is C=C1CCN(c2ncc(C(F)(F)F)cn2)C/C1=C(/C)c1ccc(OC)c2[nH]ccc12.
What is the InChIKey of 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole?
The InChIKey is VPLCVMNXKWYDFZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-13-7-9-29(21-27-10-15(11-28-21)22(23,24)25)12-18(13)14(2)16-4-5-19(30-3)20-17(16)6-8-26-20/h4-6,8,10-11,26H,1,7,9,12H2,2-3H3/b18-14+.
What are the key properties of 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole?
7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole has a molecular weight of 414.43 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(1Z)-1-[4-methylidene-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indole is sourced from PubChem (CID 167255552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).