7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile

C22H20F2N4O — CID 22017550

IUPAC7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cccc12
InChIInChI=1S/C22H20F2N4O/c23-17-5-4-15(20(24)12-17)6-7-27-8-10-28(11-9-27)22(29)19-3-1-2-18-16(13-25)14-26-21(18)19/h1-5,12,14,26H,6-11H2
InChIKeyZRXBCXGGXCXHCB-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.32
Rot. Bonds4

About 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile

7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile (PubChem CID 22017550) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile
PubChem CID22017550
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cccc12
InChIInChI=1S/C22H20F2N4O/c23-17-5-4-15(20(24)12-17)6-7-27-8-10-28(11-9-27)22(29)19-3-1-2-18-16(13-25)14-26-21(18)19/h1-5,12,14,26H,6-11H2
InChIKeyZRXBCXGGXCXHCB-UHFFFAOYSA-N
XLogP3.32
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile?
The IUPAC name of 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile (CID 22017550) is 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile is N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cccc12.
What is the InChIKey of 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile?
The InChIKey is ZRXBCXGGXCXHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c23-17-5-4-15(20(24)12-17)6-7-27-8-10-28(11-9-27)22(29)19-3-1-2-18-16(13-25)14-26-21(18)19/h1-5,12,14,26H,6-11H2.
What are the key properties of 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile?
7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile has a molecular weight of 394.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2,4-difluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 22017550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).