4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol

C31H32F2N2O3 — CID 134520783

IUPAC4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol
SMILESOc1ccc2c(c1F)OCCC(c1ccc3c(c1)CCN3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H32F2N2O3/c32-13-1-15-35-16-11-24(19-35)38-23-5-2-20(3-6-23)29-25(21-4-8-27-22(18-21)10-14-34-27)12-17-37-31-26(29)7-9-28(36)30(31)33/h2-9,18,24,34,36H,1,10-17,19H2/t24-/m0/s1
InChIKeyXYHUHRJFMBADLQ-DEOSSOPVSA-N
MW518.60 g/mol
LogP6.05
Rot. Bonds7

About 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol

4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol (PubChem CID 134520783) has the molecular formula C31H32F2N2O3 and a molecular weight of 518.60 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol
PubChem CID134520783
Molecular FormulaC31H32F2N2O3
Molecular Weight518.60 g/mol
Exact Mass518.24
IUPAC Name4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol
SMILESOc1ccc2c(c1F)OCCC(c1ccc3c(c1)CCN3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H32F2N2O3/c32-13-1-15-35-16-11-24(19-35)38-23-5-2-20(3-6-23)29-25(21-4-8-27-22(18-21)10-14-34-27)12-17-37-31-26(29)7-9-28(36)30(31)33/h2-9,18,24,34,36H,1,10-17,19H2/t24-/m0/s1
InChIKeyXYHUHRJFMBADLQ-DEOSSOPVSA-N
XLogP6.05
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?
The IUPAC name of 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol (CID 134520783) is 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol.
What is the SMILES notation for 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?
The canonical SMILES for 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol is Oc1ccc2c(c1F)OCCC(c1ccc3c(c1)CCN3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?
The InChIKey is XYHUHRJFMBADLQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32F2N2O3/c32-13-1-15-35-16-11-24(19-35)38-23-5-2-20(3-6-23)29-25(21-4-8-27-22(18-21)10-14-34-27)12-17-37-31-26(29)7-9-28(36)30(31)33/h2-9,18,24,34,36H,1,10-17,19H2/t24-/m0/s1.
What are the key properties of 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol?
4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol has a molecular weight of 518.60 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-indol-5-yl)-9-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzoxepin-8-ol is sourced from PubChem (CID 134520783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).