8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol

C31H31FN2O2 — CID 134521065

IUPAC8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol
SMILESOc1ccc2c(c1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C31H31FN2O2/c32-14-1-16-34-17-13-27(20-34)36-26-8-3-22(4-9-26)31-28(10-5-21-2-7-25(35)19-29(21)31)23-6-11-30-24(18-23)12-15-33-30/h2-4,6-9,11-12,15,18-19,27,33,35H,1,5,10,13-14,16-17,20H2/t27-/m0/s1
InChIKeyYGKPMVDQSCBWHX-MHZLTWQESA-N
MW482.60 g/mol
LogP6.59
Rot. Bonds7

About 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol

8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol (PubChem CID 134521065) has the molecular formula C31H31FN2O2 and a molecular weight of 482.60 g/mol. Its IUPAC name is 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol
PubChem CID134521065
Molecular FormulaC31H31FN2O2
Molecular Weight482.60 g/mol
Exact Mass482.24
IUPAC Name8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol
SMILESOc1ccc2c(c1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C31H31FN2O2/c32-14-1-16-34-17-13-27(20-34)36-26-8-3-22(4-9-26)31-28(10-5-21-2-7-25(35)19-29(21)31)23-6-11-30-24(18-23)12-15-33-30/h2-4,6-9,11-12,15,18-19,27,33,35H,1,5,10,13-14,16-17,20H2/t27-/m0/s1
InChIKeyYGKPMVDQSCBWHX-MHZLTWQESA-N
XLogP6.59
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol?
The IUPAC name of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol (CID 134521065) is 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol.
What is the SMILES notation for 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol?
The canonical SMILES for 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol is Oc1ccc2c(c1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol?
The InChIKey is YGKPMVDQSCBWHX-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31FN2O2/c32-14-1-16-34-17-13-27(20-34)36-26-8-3-22(4-9-26)31-28(10-5-21-2-7-25(35)19-29(21)31)23-6-11-30-24(18-23)12-15-33-30/h2-4,6-9,11-12,15,18-19,27,33,35H,1,5,10,13-14,16-17,20H2/t27-/m0/s1.
What are the key properties of 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol?
8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol has a molecular weight of 482.60 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-(1H-indol-5-yl)-5,6-dihydronaphthalen-2-ol is sourced from PubChem (CID 134521065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).