2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile

C24H18F3N3O3 — CID 118714118

IUPAC2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile
SMILESCOc1ccc(-c2c(CO)n(Cc3cccc(OC(F)(F)F)c3)c3ccc(C#N)cc23)cn1
InChIInChI=1S/C24H18F3N3O3/c1-32-22-8-6-17(12-29-22)23-19-10-15(11-28)5-7-20(19)30(21(23)14-31)13-16-3-2-4-18(9-16)33-24(25,26)27/h2-10,12,31H,13-14H2,1H3
InChIKeyMITOWZKAAWSXEX-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.02
Rot. Bonds6

About 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile

2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile (PubChem CID 118714118) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile
PubChem CID118714118
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Name2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile
SMILESCOc1ccc(-c2c(CO)n(Cc3cccc(OC(F)(F)F)c3)c3ccc(C#N)cc23)cn1
InChIInChI=1S/C24H18F3N3O3/c1-32-22-8-6-17(12-29-22)23-19-10-15(11-28)5-7-20(19)30(21(23)14-31)13-16-3-2-4-18(9-16)33-24(25,26)27/h2-10,12,31H,13-14H2,1H3
InChIKeyMITOWZKAAWSXEX-UHFFFAOYSA-N
XLogP5.02
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile?
The IUPAC name of 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile (CID 118714118) is 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile is COc1ccc(-c2c(CO)n(Cc3cccc(OC(F)(F)F)c3)c3ccc(C#N)cc23)cn1.
What is the InChIKey of 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile?
The InChIKey is MITOWZKAAWSXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c1-32-22-8-6-17(12-29-22)23-19-10-15(11-28)5-7-20(19)30(21(23)14-31)13-16-3-2-4-18(9-16)33-24(25,26)27/h2-10,12,31H,13-14H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile?
2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile has a molecular weight of 453.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carbonitrile is sourced from PubChem (CID 118714118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).