2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine

C21H24ClFN2O — CID 50995076

IUPAC2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine
SMILESCCCn1cc(CCNC)c2c(OCc3ccc(Cl)cc3)c(F)ccc21
InChIInChI=1S/C21H24ClFN2O/c1-3-12-25-13-16(10-11-24-2)20-19(25)9-8-18(23)21(20)26-14-15-4-6-17(22)7-5-15/h4-9,13,24H,3,10-12,14H2,1-2H3
InChIKeyHYDQTWXKOIQQBA-UHFFFAOYSA-N
MW374.89 g/mol
LogP5.18
Rot. Bonds8

About 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine

2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine (PubChem CID 50995076) has the molecular formula C21H24ClFN2O and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine
PubChem CID50995076
Molecular FormulaC21H24ClFN2O
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine
SMILESCCCn1cc(CCNC)c2c(OCc3ccc(Cl)cc3)c(F)ccc21
InChIInChI=1S/C21H24ClFN2O/c1-3-12-25-13-16(10-11-24-2)20-19(25)9-8-18(23)21(20)26-14-15-4-6-17(22)7-5-15/h4-9,13,24H,3,10-12,14H2,1-2H3
InChIKeyHYDQTWXKOIQQBA-UHFFFAOYSA-N
XLogP5.18
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.89
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine (CID 50995076) is 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine is CCCn1cc(CCNC)c2c(OCc3ccc(Cl)cc3)c(F)ccc21.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine?
The InChIKey is HYDQTWXKOIQQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O/c1-3-12-25-13-16(10-11-24-2)20-19(25)9-8-18(23)21(20)26-14-15-4-6-17(22)7-5-15/h4-9,13,24H,3,10-12,14H2,1-2H3.
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine?
2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine has a molecular weight of 374.89 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-5-fluoro-1-propylindol-3-yl]-N-methylethanamine is sourced from PubChem (CID 50995076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).