N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide

C25H23F2N3O2S — CID 59762426

IUPACN-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCCSCc1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1ccccn1
InChIInChI=1S/C25H23F2N3O2S/c1-2-33-15-23-24(25(32)29-13-16-6-9-20(26)21(27)11-16)19-8-7-18(31)12-22(19)30(23)14-17-5-3-4-10-28-17/h3-12,31H,2,13-15H2,1H3,(H,29,32)
InChIKeyOIGIYPKAOQLKBK-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.25
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide (PubChem CID 59762426) has the molecular formula C25H23F2N3O2S and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
PubChem CID59762426
Molecular FormulaC25H23F2N3O2S
Molecular Weight467.54 g/mol
Exact Mass467.15
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide
SMILESCCSCc1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1ccccn1
InChIInChI=1S/C25H23F2N3O2S/c1-2-33-15-23-24(25(32)29-13-16-6-9-20(26)21(27)11-16)19-8-7-18(31)12-22(19)30(23)14-17-5-3-4-10-28-17/h3-12,31H,2,13-15H2,1H3,(H,29,32)
InChIKeyOIGIYPKAOQLKBK-UHFFFAOYSA-N
XLogP5.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide (CID 59762426) is N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide is CCSCc1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1ccccn1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is OIGIYPKAOQLKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2S/c1-2-33-15-23-24(25(32)29-13-16-6-9-20(26)21(27)11-16)19-8-7-18(31)12-22(19)30(23)14-17-5-3-4-10-28-17/h3-12,31H,2,13-15H2,1H3,(H,29,32).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-hydroxy-1-(pyridin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 59762426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).