2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol

C27H29NO3 — CID 54766104

IUPAC2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
SMILESOc1ccc(C2Cc3cc(O)ccc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO3/c29-22-7-3-19(4-8-22)26-18-21-17-23(30)9-12-25(21)27(26)20-5-10-24(11-6-20)31-16-15-28-13-1-2-14-28/h3-12,17,26-27,29-30H,1-2,13-16,18H2
InChIKeySYAFZPMATFWFCU-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.04
Rot. Bonds6

About 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol

2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol (PubChem CID 54766104) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
PubChem CID54766104
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
SMILESOc1ccc(C2Cc3cc(O)ccc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO3/c29-22-7-3-19(4-8-22)26-18-21-17-23(30)9-12-25(21)27(26)20-5-10-24(11-6-20)31-16-15-28-13-1-2-14-28/h3-12,17,26-27,29-30H,1-2,13-16,18H2
InChIKeySYAFZPMATFWFCU-UHFFFAOYSA-N
XLogP5.04
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine
CID 3088987
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 142952766
(5R,6S)-5-[4-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 159186337
(5R)-6-phenyl-5-[4-(2-piperazin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031736
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 86757590
1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734
(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 54195958
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol (CID 54766104) is 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol is Oc1ccc(C2Cc3cc(O)ccc3C2c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol?
The InChIKey is SYAFZPMATFWFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c29-22-7-3-19(4-8-22)26-18-21-17-23(30)9-12-25(21)27(26)20-5-10-24(11-6-20)31-16-15-28-13-1-2-14-28/h3-12,17,26-27,29-30H,1-2,13-16,18H2.
What are the key properties of 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol?
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol has a molecular weight of 415.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 54766104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).