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

C32H33FN2O3 — CID 134521072

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol
SMILESCc1c(O)ccc2c1OCCC(c1cccc3[nH]ccc13)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H33FN2O3/c1-21-30(36)11-10-28-31(22-6-8-23(9-7-22)38-24-13-18-35(20-24)17-3-15-33)27(14-19-37-32(21)28)25-4-2-5-29-26(25)12-16-34-29/h2,4-12,16,24,34,36H,3,13-15,17-20H2,1H3/t24-/m0/s1
InChIKeyYLYXOXYVIUKSNX-DEOSSOPVSA-N
MW512.63 g/mol
LogP6.74
Rot. Bonds7

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol (PubChem CID 134521072) 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-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol
PubChem CID134521072
Molecular FormulaC32H33FN2O3
Molecular Weight512.63 g/mol
Exact Mass512.25
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol
SMILESCc1c(O)ccc2c1OCCC(c1cccc3[nH]ccc13)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C32H33FN2O3/c1-21-30(36)11-10-28-31(22-6-8-23(9-7-22)38-24-13-18-35(20-24)17-3-15-33)27(14-19-37-32(21)28)25-4-2-5-29-26(25)12-16-34-29/h2,4-12,16,24,34,36H,3,13-15,17-20H2,1H3/t24-/m0/s1
InChIKeyYLYXOXYVIUKSNX-DEOSSOPVSA-N
XLogP6.74
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US9714221, Example 12
CID 130232954
N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-N-methylchroman-3-amine
CID 11233991
N-[3-(5-Fluoro-1H-indol-3-yl)propyl]-5-methoxy-N-propylchroman-3-amine
CID 11246478
N-(cyclopropylmethyl)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amine
CID 11350339
8-Fluoro-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-N-propylchroman-3-amine
CID 11373342
N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxychroman-3-amine
CID 11463955
N-ethyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxychroman-3-amine
CID 11485868
[3-(5-Fluoro-1H-indol-3-yl)-propyl]-(5-methoxy-chroman-3-yl)-amine
CID 11845453
(3R)-(-)-N-Cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxychroman-3-amine
CID 11845636
3-(1H-indol-4-yl)-5-pyridin-3-yloxyphenol
CID 15604421
(3R)-8-fluoro-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-N-propylchroman-3-amine
CID 25138742
(3S)-8-fluoro-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-N-propylchroman-3-amine
CID 25138902

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-4-yl)-9-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-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol (CID 134521072) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-4-yl)-9-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-4-yl)-9-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-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol is Cc1c(O)ccc2c1OCCC(c1cccc3[nH]ccc13)=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-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol?
The InChIKey is YLYXOXYVIUKSNX-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-21-30(36)11-10-28-31(22-6-8-23(9-7-22)38-24-13-18-35(20-24)17-3-15-33)27(14-19-37-32(21)28)25-4-2-5-29-26(25)12-16-34-29/h2,4-12,16,24,34,36H,3,13-15,17-20H2,1H3/t24-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-4-yl)-9-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-4-yl)-9-methyl-2,3-dihydro-1-benzoxepin-8-ol is sourced from PubChem (CID 134521072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).