3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole

C21H22Cl2FN3 — CID 171345474

IUPAC3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole
SMILESCn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(F)ccc21
InChIInChI=1S/C21H22Cl2FN3/c1-25-12-16(19-11-18(24)4-5-21(19)25)14-27-8-6-26(7-9-27)13-15-2-3-17(22)10-20(15)23/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyGOUHKKBHLPUQQW-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.94
Rot. Bonds4

About 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole

3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole (PubChem CID 171345474) has the molecular formula C21H22Cl2FN3 and a molecular weight of 406.33 g/mol. Its IUPAC name is 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole.

Molecular Properties

Compound Name3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole
PubChem CID171345474
Molecular FormulaC21H22Cl2FN3
Molecular Weight406.33 g/mol
Exact Mass405.12
IUPAC Name3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole
SMILESCn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(F)ccc21
InChIInChI=1S/C21H22Cl2FN3/c1-25-12-16(19-11-18(24)4-5-21(19)25)14-27-8-6-26(7-9-27)13-15-2-3-17(22)10-20(15)23/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyGOUHKKBHLPUQQW-UHFFFAOYSA-N
XLogP4.94
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole?
The IUPAC name of 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole (CID 171345474) is 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole.
What is the SMILES notation for 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole?
The canonical SMILES for 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole is Cn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(F)ccc21.
What is the InChIKey of 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole?
The InChIKey is GOUHKKBHLPUQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3/c1-25-12-16(19-11-18(24)4-5-21(19)25)14-27-8-6-26(7-9-27)13-15-2-3-17(22)10-20(15)23/h2-5,10-12H,6-9,13-14H2,1H3.
What are the key properties of 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole?
3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole has a molecular weight of 406.33 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole is sourced from PubChem (CID 171345474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).