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

C32H33FN2O3 — CID 134520832

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol (PubChem CID 134520832) has the molecular formula C32H33FN2O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol.

Molecular Properties

• Compound Name: 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol
• PubChem CID: 134520832
• Molecular Formula: C32H33FN2O3
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.25
• IUPAC Name: 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol
• SMILES: Cc1cc2c(cc1O)OCCC(c1ccc3[nH]ccc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C32H33FN2O3/c1-21-17-28-31(19-30(21)36)37-16-11-27(23-5-8-29-24(18-23)9-13-34-29)32(28)22-3-6-25(7-4-22)38-26-10-15-35(20-26)14-2-12-33/h3-9,13,17-19,26,34,36H,2,10-12,14-16,20H2,1H3/t26-/m0/s1
• InChIKey: JCFWWDVNVMTNCY-SANMLTNESA-N
• XLogP: 6.74
• TPSA: 57.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol?

The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol (CID 134520832) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol.

What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol?

The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol is Cc1cc2c(cc1O)OCCC(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]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol?

The InChIKey is JCFWWDVNVMTNCY-SANMLTNESA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-21-17-28-31(19-30(21)36)37-16-11-27(23-5-8-29-24(18-23)9-13-34-29)32(28)22-3-6-25(7-4-22)38-26-10-15-35(20-26)14-2-12-33/h3-9,13,17-19,26,34,36H,2,10-12,14-16,20H2,1H3/t26-/m0/s1.

What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol?

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol has a molecular weight of 512.63 g/mol, XLogP of 6.74, 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]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol is sourced from PubChem (CID 134520832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).