5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide

C29H27FN2O3S — CID 58832117

IUPAC5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide
SMILESCCCOc1ccc(-c2csc3ccccc23)cc1C(=O)NC(CO)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C29H27FN2O3S/c1-2-11-35-27-10-7-18(25-17-36-28-6-4-3-5-22(25)28)13-24(27)29(34)32-21(16-33)12-19-15-31-26-9-8-20(30)14-23(19)26/h3-10,13-15,17,21,31,33H,2,11-12,16H2,1H3,(H,32,34)
InChIKeyPJLLBEJIJHXIDZ-UHFFFAOYSA-N
MW502.61 g/mol
LogP6.31
Rot. Bonds9

About 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide

5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide (PubChem CID 58832117) has the molecular formula C29H27FN2O3S and a molecular weight of 502.61 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide
PubChem CID58832117
Molecular FormulaC29H27FN2O3S
Molecular Weight502.61 g/mol
Exact Mass502.17
IUPAC Name5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide
SMILESCCCOc1ccc(-c2csc3ccccc23)cc1C(=O)NC(CO)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C29H27FN2O3S/c1-2-11-35-27-10-7-18(25-17-36-28-6-4-3-5-22(25)28)13-24(27)29(34)32-21(16-33)12-19-15-31-26-9-8-20(30)14-23(19)26/h3-10,13-15,17,21,31,33H,2,11-12,16H2,1H3,(H,32,34)
InChIKeyPJLLBEJIJHXIDZ-UHFFFAOYSA-N
XLogP6.31
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide?
The IUPAC name of 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide (CID 58832117) is 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide.
What is the SMILES notation for 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide?
The canonical SMILES for 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide is CCCOc1ccc(-c2csc3ccccc23)cc1C(=O)NC(CO)Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide?
The InChIKey is PJLLBEJIJHXIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O3S/c1-2-11-35-27-10-7-18(25-17-36-28-6-4-3-5-22(25)28)13-24(27)29(34)32-21(16-33)12-19-15-31-26-9-8-20(30)14-23(19)26/h3-10,13-15,17,21,31,33H,2,11-12,16H2,1H3,(H,32,34).
What are the key properties of 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide?
5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide has a molecular weight of 502.61 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-yl)-N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-2-propoxybenzamide is sourced from PubChem (CID 58832117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).