5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

C31H32FN3O2 — CID 130232401

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc3[nH]ncc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H32FN3O2/c32-14-2-15-35-16-13-27(20-35)37-26-9-5-21(6-10-26)31-28(23-7-12-30-24(17-23)19-33-34-30)4-1-3-22-18-25(36)8-11-29(22)31/h5-12,17-19,27,36H,1-4,13-16,20H2,(H,33,34)/t27-/m0/s1
InChIKeyJNSMJDOPJIDEFF-MHZLTWQESA-N
MW497.61 g/mol
LogP6.38
Rot. Bonds7

About 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232401) has the molecular formula C31H32FN3O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232401
Molecular FormulaC31H32FN3O2
Molecular Weight497.61 g/mol
Exact Mass497.25
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc3[nH]ncc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H32FN3O2/c32-14-2-15-35-16-13-27(20-35)37-26-9-5-21(6-10-26)31-28(23-7-12-30-24(17-23)19-33-34-30)4-1-3-22-18-25(36)8-11-29(22)31/h5-12,17-19,27,36H,1-4,13-16,20H2,(H,33,34)/t27-/m0/s1
InChIKeyJNSMJDOPJIDEFF-MHZLTWQESA-N
XLogP6.38
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol with MolForge

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Related Compounds

US9714221, Example 12
CID 130232954
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-6-yl)phenoxy]propan-2-ol
CID 86729235
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1H-indazol-5-yl)phenoxy]propan-2-ol
CID 90335157
US9714221, Example 3
CID 130232341
US11149031, Example 255
CID 141765416
4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide
CID 134519316
(2E)-4-((2-(4-((1E)-1-(1H-Indazol-5-yl)-2-phenyl-1-buten-1-yl)phenoxy)ethyl)amino)-N,N-dimethyl-2-butenamide
CID 124091011
US20240208953, Example 21
CID 172055942
5-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-1H-indazole
CID 58861974
(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66802538
3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66802539
3-[4-[4-(4-fluoro-1H-indazol-5-yl)-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66802540

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232401) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccc3[nH]ncc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is JNSMJDOPJIDEFF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32FN3O2/c32-14-2-15-35-16-13-27(20-35)37-26-9-5-21(6-10-26)31-28(23-7-12-30-24(17-23)19-33-34-30)4-1-3-22-18-25(36)8-11-29(22)31/h5-12,17-19,27,36H,1-4,13-16,20H2,(H,33,34)/t27-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 497.61 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indazol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).