[1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone

C31H43FN4O2 — CID 129186984

IUPAC[1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCCOc1ccc2c(c1)c(C(=O)N1CCN(CCc3ccc(F)cc3)CC1)c(C)n2CCCN(CC)CC
InChIInChI=1S/C31H43FN4O2/c1-5-33(6-2)16-8-17-36-24(4)30(28-23-27(38-7-3)13-14-29(28)36)31(37)35-21-19-34(20-22-35)18-15-25-9-11-26(32)12-10-25/h9-14,23H,5-8,15-22H2,1-4H3
InChIKeyKEQIUPSGGHIEJX-UHFFFAOYSA-N
MW522.71 g/mol
LogP5.22
Rot. Bonds12

About [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone

[1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 129186984) has the molecular formula C31H43FN4O2 and a molecular weight of 522.71 g/mol. Its IUPAC name is [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
PubChem CID129186984
Molecular FormulaC31H43FN4O2
Molecular Weight522.71 g/mol
Exact Mass522.34
IUPAC Name[1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCCOc1ccc2c(c1)c(C(=O)N1CCN(CCc3ccc(F)cc3)CC1)c(C)n2CCCN(CC)CC
InChIInChI=1S/C31H43FN4O2/c1-5-33(6-2)16-8-17-36-24(4)30(28-23-27(38-7-3)13-14-29(28)36)31(37)35-21-19-34(20-22-35)18-15-25-9-11-26(32)12-10-25/h9-14,23H,5-8,15-22H2,1-4H3
InChIKeyKEQIUPSGGHIEJX-UHFFFAOYSA-N
XLogP5.22
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 129186965
(E)-3-[1-[3-(diethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 144846956
[4-[2-(4-hydroxyphenyl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1-propylindol-3-yl)methanone;N-methylmethanamine
CID 144846953
(E)-3-[1-[3-(diethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 129198799
[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]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;hydrochloride
CID 171989994
[3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666822
[9-[3-(diethylamino)propyl]carbazol-2-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 118666925
[9-[3-(dimethylamino)propyl]carbazol-2-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-2-yl]-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-2-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 158193911
(E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 144846948
2-(3,4-dimethylphenoxy)-1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110308570

Frequently Asked Questions

What is the IUPAC name of [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone (CID 129186984) is [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone is CCOc1ccc2c(c1)c(C(=O)N1CCN(CCc3ccc(F)cc3)CC1)c(C)n2CCCN(CC)CC.
What is the InChIKey of [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is KEQIUPSGGHIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN4O2/c1-5-33(6-2)16-8-17-36-24(4)30(28-23-27(38-7-3)13-14-29(28)36)31(37)35-21-19-34(20-22-35)18-15-25-9-11-26(32)12-10-25/h9-14,23H,5-8,15-22H2,1-4H3.
What are the key properties of [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?
[1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 522.71 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(diethylamino)propyl]-5-ethoxy-2-methylindol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129186984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).