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

C32H33FN2O2 — CID 130232954

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc3[nH]ccc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H33FN2O2/c33-15-2-17-35-18-14-28(21-35)37-27-9-5-22(6-10-27)32-29(24-7-12-31-25(19-24)13-16-34-31)4-1-3-23-20-26(36)8-11-30(23)32/h5-13,16,19-20,28,34,36H,1-4,14-15,17-18,21H2/t28-/m0/s1
InChIKeyQQKFOZPCEKQATC-NDEPHWFRSA-N
MW496.63 g/mol
LogP6.98
Rot. Bonds7

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232954) has the molecular formula C32H33FN2O2 and a molecular weight of 496.63 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indol-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-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232954
Molecular FormulaC32H33FN2O2
Molecular Weight496.63 g/mol
Exact Mass496.25
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc3[nH]ccc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H33FN2O2/c33-15-2-17-35-18-14-28(21-35)37-27-9-5-22(6-10-27)32-29(24-7-12-31-25(19-24)13-16-34-31)4-1-3-23-20-26(36)8-11-30(23)32/h5-13,16,19-20,28,34,36H,1-4,14-15,17-18,21H2/t28-/m0/s1
InChIKeyQQKFOZPCEKQATC-NDEPHWFRSA-N
XLogP6.98
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-en-8-yl)-ethoxy]-1H-indole
CID 10222267
2-(5-{3-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 10647387
2-{5-[2-(4-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethyl}-piperazin-1-yl)-ethoxy]-1H-indol-3-yl}-ethylamine
CID 10791244
4-{1-[4-(5-Methoxy-1H-indol-3-yl)-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-phenol
CID 44396390
[3-(5-Fluoro-1H-indol-3-yl)-propyl]-[2-(5,6,7,8-tetrahydro-naphthalen-1-yloxy)-ethyl]-amine
CID 9820536
[3-(1H-Indol-3-yl)-propyl]-[2-(naphthalen-1-yloxy)-ethyl]-amine
CID 9862968
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 11797999
4-(1H-indol-3-ylmethyl)-2-(phenoxymethyl)morpholine
CID 19964410
1-[2-(1H-Indol-3-yl)-1,1-dimethyl-ethylamino]-3-(naphthalen-1-yloxy)-propan-2-ol
CID 23330544
5-(3-(3-methoxybenzyl)pyrrolidin-3-yl)-1H-indole
CID 44230734
3-(5-fluoro-1H-indol-3-yl)-N-(2-phenoxyethyl)propan-1-amine
CID 54296648
US9714221, Example 215
CID 130232401

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indol-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-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232954) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indol-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-indol-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-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccc3[nH]ccc3c1)=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-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is QQKFOZPCEKQATC-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H33FN2O2/c33-15-2-17-35-18-14-28(21-35)37-27-9-5-22(6-10-27)32-29(24-7-12-31-25(19-24)13-16-34-31)4-1-3-23-20-26(36)8-11-30(23)32/h5-13,16,19-20,28,34,36H,1-4,14-15,17-18,21H2/t28-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 496.63 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).