N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide

C31H33F3N2O4 — CID 143405791

IUPACN-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESCCCOc1ccc(-c2cccc(OCC(F)(F)F)c2)cc1C(=O)NCC(CO)Cc1cn(C)c2ccccc12
InChIInChI=1S/C31H33F3N2O4/c1-3-13-39-29-12-11-23(22-7-6-8-25(15-22)40-20-31(32,33)34)16-27(29)30(38)35-17-21(19-37)14-24-18-36(2)28-10-5-4-9-26(24)28/h4-12,15-16,18,21,37H,3,13-14,17,19-20H2,1-2H3,(H,35,38)
InChIKeyPLURSXCKDAGMFO-UHFFFAOYSA-N
MW554.61 g/mol
LogP6.16
Rot. Bonds12

About N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide

N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide (PubChem CID 143405791) has the molecular formula C31H33F3N2O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide
PubChem CID143405791
Molecular FormulaC31H33F3N2O4
Molecular Weight554.61 g/mol
Exact Mass554.24
IUPAC NameN-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESCCCOc1ccc(-c2cccc(OCC(F)(F)F)c2)cc1C(=O)NCC(CO)Cc1cn(C)c2ccccc12
InChIInChI=1S/C31H33F3N2O4/c1-3-13-39-29-12-11-23(22-7-6-8-25(15-22)40-20-31(32,33)34)16-27(29)30(38)35-17-21(19-37)14-24-18-36(2)28-10-5-4-9-26(24)28/h4-12,15-16,18,21,37H,3,13-14,17,19-20H2,1-2H3,(H,35,38)
InChIKeyPLURSXCKDAGMFO-UHFFFAOYSA-N
XLogP6.16
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The IUPAC name of N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide (CID 143405791) is N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The canonical SMILES for N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide is CCCOc1ccc(-c2cccc(OCC(F)(F)F)c2)cc1C(=O)NCC(CO)Cc1cn(C)c2ccccc12.
What is the InChIKey of N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The InChIKey is PLURSXCKDAGMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O4/c1-3-13-39-29-12-11-23(22-7-6-8-25(15-22)40-20-31(32,33)34)16-27(29)30(38)35-17-21(19-37)14-24-18-36(2)28-10-5-4-9-26(24)28/h4-12,15-16,18,21,37H,3,13-14,17,19-20H2,1-2H3,(H,35,38).
What are the key properties of N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide?
N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide has a molecular weight of 554.61 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-3-(1-methylindol-3-yl)propyl]-2-propoxy-5-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 143405791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).