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

C23H17F2N3S — CID 11647122

IUPAC2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile
SMILESCNc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C23H17F2N3S/c1-27-19-6-7-20-21(11-19)28(13-15-8-17(24)10-18(25)9-15)14-23(20)29-22-5-3-2-4-16(22)12-26/h2-11,14,27H,13H2,1H3
InChIKeyBSXCJNDVWKVFSF-UHFFFAOYSA-N
MW405.47 g/mol
LogP6.03
Rot. Bonds5

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

2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile (PubChem CID 11647122) has the molecular formula C23H17F2N3S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile
PubChem CID11647122
Molecular FormulaC23H17F2N3S
Molecular Weight405.47 g/mol
Exact Mass405.11
IUPAC Name2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile
SMILESCNc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C23H17F2N3S/c1-27-19-6-7-20-21(11-19)28(13-15-8-17(24)10-18(25)9-15)14-23(20)29-22-5-3-2-4-16(22)12-26/h2-11,14,27H,13H2,1H3
InChIKeyBSXCJNDVWKVFSF-UHFFFAOYSA-N
XLogP6.03
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile?
The IUPAC name of 2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile (CID 11647122) is 2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile is CNc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of 2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile?
The InChIKey is BSXCJNDVWKVFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3S/c1-27-19-6-7-20-21(11-19)28(13-15-8-17(24)10-18(25)9-15)14-23(20)29-22-5-3-2-4-16(22)12-26/h2-11,14,27H,13H2,1H3.
What are the key properties of 2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile?
2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile has a molecular weight of 405.47 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile is sourced from PubChem (CID 11647122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).