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

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

4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134520938) has the molecular formula C31H33FN2O2S and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name	4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID	134520938
Molecular Formula	C31H33FN2O2S
Molecular Weight	516.68 g/mol
Exact Mass	516.22
IUPAC Name	4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILES	Oc1ccc2c(c1)SCCC(c1ccc3c(c1)CCN3)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChI	InChI=1S/C31H33FN2O2S/c32-13-1-15-34-16-11-26(20-34)36-25-6-2-21(3-7-25)31-27(22-4-9-29-23(18-22)10-14-33-29)12-17-37-30-19-24(35)5-8-28(30)31/h2-9,18-19,26,33,35H,1,10-17,20H2/t26-/m0/s1
InChIKey	ALBSQDRTBNPZAQ-SANMLTNESA-N
XLogP	6.63
TPSA	44.73 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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]-2,3-dihydro-1-benzothiepin-8-ol?

The IUPAC name of 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 134520938) is 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-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]-2,3-dihydro-1-benzothiepin-8-ol?

The canonical SMILES for 4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is Oc1ccc2c(c1)SCCC(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]-2,3-dihydro-1-benzothiepin-8-ol?

The InChIKey is ALBSQDRTBNPZAQ-SANMLTNESA-N. The full InChI is InChI=1S/C31H33FN2O2S/c32-13-1-15-34-16-11-26(20-34)36-25-6-2-21(3-7-25)31-27(22-4-9-29-23(18-22)10-14-33-29)12-17-37-30-19-24(35)5-8-28(30)31/h2-9,18-19,26,33,35H,1,10-17,20H2/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]-2,3-dihydro-1-benzothiepin-8-ol?

4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 516.68 g/mol, XLogP of 6.63, 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]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134520938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).