[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone

C26H31ClFN3O2 — CID 129186965

IUPAC[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)c(C(=O)N1CCN(CCc3cccc(F)c3)CC1)c(C)n2CCCCl
InChIInChI=1S/C26H31ClFN3O2/c1-19-25(23-18-22(33-2)7-8-24(23)31(19)11-4-10-27)26(32)30-15-13-29(14-16-30)12-9-20-5-3-6-21(28)17-20/h3,5-8,17-18H,4,9-16H2,1-2H3
InChIKeyXQUJULJSUCKOMN-UHFFFAOYSA-N
MW472.00 g/mol
LogP4.73
Rot. Bonds8

About [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone

[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 129186965) has the molecular formula C26H31ClFN3O2 and a molecular weight of 472.00 g/mol. Its IUPAC name is [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
PubChem CID129186965
Molecular FormulaC26H31ClFN3O2
Molecular Weight472.00 g/mol
Exact Mass471.21
IUPAC Name[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)c(C(=O)N1CCN(CCc3cccc(F)c3)CC1)c(C)n2CCCCl
InChIInChI=1S/C26H31ClFN3O2/c1-19-25(23-18-22(33-2)7-8-24(23)31(19)11-4-10-27)26(32)30-15-13-29(14-16-30)12-9-20-5-3-6-21(28)17-20/h3,5-8,17-18H,4,9-16H2,1-2H3
InChIKeyXQUJULJSUCKOMN-UHFFFAOYSA-N
XLogP4.73
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.00
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(diethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 129186935
[4-[2-(4-hydroxyphenyl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1-propylindol-3-yl)methanone;N-methylmethanamine
CID 144846953
[1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 129186984
[3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666822
(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110412308
[4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666883
[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone
CID 118666931
[4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666763
[9-[3-(diethylamino)propyl]carbazol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;[9-[3-(diethylamino)propyl]carbazol-3-yl]-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-3-yl]-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 160768802
[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666877
(1-ethyl-5-methoxy-2-methylindol-3-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 4897477
[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone
CID 118666773

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone (CID 129186965) is [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone is COc1ccc2c(c1)c(C(=O)N1CCN(CCc3cccc(F)c3)CC1)c(C)n2CCCCl.
What is the InChIKey of [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is XQUJULJSUCKOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O2/c1-19-25(23-18-22(33-2)7-8-24(23)31(19)11-4-10-27)26(32)30-15-13-29(14-16-30)12-9-20-5-3-6-21(28)17-20/h3,5-8,17-18H,4,9-16H2,1-2H3.
What are the key properties of [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone?
[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 472.00 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129186965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).