2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile

C25H21F2N3OS — CID 66842122

IUPAC2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile
SMILESCOCCNc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C25H21F2N3OS/c1-31-9-8-29-21-6-7-22-23(13-21)30(15-17-10-19(26)12-20(27)11-17)16-25(22)32-24-5-3-2-4-18(24)14-28/h2-7,10-13,16,29H,8-9,15H2,1H3
InChIKeyJMBOQZMUBXGXFR-UHFFFAOYSA-N
MW449.53 g/mol
LogP6.05
Rot. Bonds8

About 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile

2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile (PubChem CID 66842122) has the molecular formula C25H21F2N3OS and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile
PubChem CID66842122
Molecular FormulaC25H21F2N3OS
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile
SMILESCOCCNc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C25H21F2N3OS/c1-31-9-8-29-21-6-7-22-23(13-21)30(15-17-10-19(26)12-20(27)11-17)16-25(22)32-24-5-3-2-4-18(24)14-28/h2-7,10-13,16,29H,8-9,15H2,1H3
InChIKeyJMBOQZMUBXGXFR-UHFFFAOYSA-N
XLogP6.05
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile?
The IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile (CID 66842122) is 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile is COCCNc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile?
The InChIKey is JMBOQZMUBXGXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3OS/c1-31-9-8-29-21-6-7-22-23(13-21)30(15-17-10-19(26)12-20(27)11-17)16-25(22)32-24-5-3-2-4-18(24)14-28/h2-7,10-13,16,29H,8-9,15H2,1H3.
What are the key properties of 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile?
2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile has a molecular weight of 449.53 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile is sourced from PubChem (CID 66842122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).