(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol

C23H19F3N2O2 — CID 118414674

IUPAC(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C23H19F3N2O2/c24-23(25,26)18-7-4-15(5-8-18)13-28-11-10-17-12-16(6-9-21(17)28)19-2-1-3-20(27-19)22(30)14-29/h1-12,22,29-30H,13-14H2/t22-/m1/s1
InChIKeyZXHLSDRTXYMOKO-JOCHJYFZSA-N
MW412.41 g/mol
LogP4.80
Rot. Bonds5

About (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 118414674) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID118414674
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C23H19F3N2O2/c24-23(25,26)18-7-4-15(5-8-18)13-28-11-10-17-12-16(6-9-21(17)28)19-2-1-3-20(27-19)22(30)14-29/h1-12,22,29-30H,13-14H2/t22-/m1/s1
InChIKeyZXHLSDRTXYMOKO-JOCHJYFZSA-N
XLogP4.80
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol (CID 118414674) is (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cccc(-c2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is ZXHLSDRTXYMOKO-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c24-23(25,26)18-7-4-15(5-8-18)13-28-11-10-17-12-16(6-9-21(17)28)19-2-1-3-20(27-19)22(30)14-29/h1-12,22,29-30H,13-14H2/t22-/m1/s1.
What are the key properties of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 412.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 118414674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).