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

C32H35FN2O3 — CID 134520947

IUPAC4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-9-methyl-2,3-dihydro-1-benzoxepin-8-ol
SMILESCc1c(O)ccc2c1OCCC(c1ccc3c(c1)CCN3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H35FN2O3/c1-21-30(36)10-8-28-31(22-3-6-25(7-4-22)38-26-12-17-35(20-26)16-2-14-33)27(13-18-37-32(21)28)23-5-9-29-24(19-23)11-15-34-29/h3-10,19,26,34,36H,2,11-18,20H2,1H3/t26-/m0/s1
InChIKeyGXLWSDBBPGHFQP-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]-9-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]-9-methyl-2,3-dihydro-1-benzoxepin-8-ol (PubChem CID 134520947) 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]-9-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]-9-methyl-2,3-dihydro-1-benzoxepin-8-ol
PubChem CID134520947
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]-9-methyl-2,3-dihydro-1-benzoxepin-8-ol
SMILESCc1c(O)ccc2c1OCCC(c1ccc3c(c1)CCN3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H35FN2O3/c1-21-30(36)10-8-28-31(22-3-6-25(7-4-22)38-26-12-17-35(20-26)16-2-14-33)27(13-18-37-32(21)28)23-5-9-29-24(19-23)11-15-34-29/h3-10,19,26,34,36H,2,11-18,20H2,1H3/t26-/m0/s1
InChIKeyGXLWSDBBPGHFQP-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]-9-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]-9-methyl-2,3-dihydro-1-benzoxepin-8-ol (CID 134520947) is 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-9-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]-9-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]-9-methyl-2,3-dihydro-1-benzoxepin-8-ol is Cc1c(O)ccc2c1OCCC(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]-9-methyl-2,3-dihydro-1-benzoxepin-8-ol?
The InChIKey is GXLWSDBBPGHFQP-SANMLTNESA-N. The full InChI is InChI=1S/C32H35FN2O3/c1-21-30(36)10-8-28-31(22-3-6-25(7-4-22)38-26-12-17-35(20-26)16-2-14-33)27(13-18-37-32(21)28)23-5-9-29-24(19-23)11-15-34-29/h3-10,19,26,34,36H,2,11-18,20H2,1H3/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]-9-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]-9-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]-9-methyl-2,3-dihydro-1-benzoxepin-8-ol is sourced from PubChem (CID 134520947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).