1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine

C28H31NO2 — CID 3088987

IUPAC1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc2c(c1)C[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C28H31NO2/c1-30-25-13-14-26-23(19-25)20-27(21-7-3-2-4-8-21)28(26)22-9-11-24(12-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19,27-28H,5-6,15-18,20H2,1H3/t27-,28-/m1/s1
InChIKeyHCJQFOSGAIJGLE-VSGBNLITSA-N
MW413.56 g/mol
LogP5.64
Rot. Bonds7

About 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine

1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine (PubChem CID 3088987) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine
PubChem CID3088987
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc2c(c1)C[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C28H31NO2/c1-30-25-13-14-26-23(19-25)20-27(21-7-3-2-4-8-21)28(26)22-9-11-24(12-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19,27-28H,5-6,15-18,20H2,1H3/t27-,28-/m1/s1
InChIKeyHCJQFOSGAIJGLE-VSGBNLITSA-N
XLogP5.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
5-[(1S,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(2-pyrrolidin-1-ylethoxy)pyridine
CID 15388802
methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 159136523
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
1-[2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 24845436
(5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)
CID 162130226
1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
CID 18355537
ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 90800401
1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine
CID 18355523
1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine
CID 102510804

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine (CID 3088987) is 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine is COc1ccc2c(c1)C[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine?
The InChIKey is HCJQFOSGAIJGLE-VSGBNLITSA-N. The full InChI is InChI=1S/C28H31NO2/c1-30-25-13-14-26-23(19-25)20-27(21-7-3-2-4-8-21)28(26)22-9-11-24(12-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19,27-28H,5-6,15-18,20H2,1H3/t27-,28-/m1/s1.
What are the key properties of 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine has a molecular weight of 413.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 3088987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).