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

C32H35FN2O3 — CID 134521092

IUPAC4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol
SMILESCc1cc2c(cc1O)OCCC(c1ccc3c(c1)CCN3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H35FN2O3/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/h3-8,17-19,26,34,36H,2,9-16,20H2,1H3/t26-/m0/s1
InChIKeyJQOIFZBAAWHZBB-SANMLTNESA-N
MW514.64 g/mol
LogP6.22
Rot. Bonds7

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

4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol (PubChem CID 134521092) has the molecular formula C32H35FN2O3 and a molecular weight of 514.64 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol
PubChem CID134521092
Molecular FormulaC32H35FN2O3
Molecular Weight514.64 g/mol
Exact Mass514.26
IUPAC Name4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol
SMILESCc1cc2c(cc1O)OCCC(c1ccc3c(c1)CCN3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H35FN2O3/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/h3-8,17-19,26,34,36H,2,9-16,20H2,1H3/t26-/m0/s1
InChIKeyJQOIFZBAAWHZBB-SANMLTNESA-N
XLogP6.22
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 56.22
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)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol?
The IUPAC name of 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol (CID 134521092) is 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol.
What is the SMILES notation for 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol?
The canonical SMILES for 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol is Cc1cc2c(cc1O)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)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol?
The InChIKey is JQOIFZBAAWHZBB-SANMLTNESA-N. The full InChI is InChI=1S/C32H35FN2O3/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/h3-8,17-19,26,34,36H,2,9-16,20H2,1H3/t26-/m0/s1.
What are the key properties of 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol?
4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol has a molecular weight of 514.64 g/mol, XLogP of 6.22, 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)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-2,3-dihydro-1-benzoxepin-8-ol is sourced from PubChem (CID 134521092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).