5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide

C30H33FN2O4 — CID 58831882

IUPAC5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide
SMILESCCCOc1ccc(-c2cc(F)cc(OCC)c2)cc1C(=O)N[C@@H](CO)Cc1cn(C)c2ccccc12
InChIInChI=1S/C30H33FN2O4/c1-4-12-37-29-11-10-20(21-13-23(31)17-25(15-21)36-5-2)16-27(29)30(35)32-24(19-34)14-22-18-33(3)28-9-7-6-8-26(22)28/h6-11,13,15-18,24,34H,4-5,12,14,19H2,1-3H3,(H,32,35)/t24-/m1/s1
InChIKeyIDAYLQUSNOZXEV-XMMPIXPASA-N
MW504.60 g/mol
LogP5.51
Rot. Bonds11

About 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide

5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide (PubChem CID 58831882) has the molecular formula C30H33FN2O4 and a molecular weight of 504.60 g/mol. Its IUPAC name is 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide
PubChem CID58831882
Molecular FormulaC30H33FN2O4
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide
SMILESCCCOc1ccc(-c2cc(F)cc(OCC)c2)cc1C(=O)N[C@@H](CO)Cc1cn(C)c2ccccc12
InChIInChI=1S/C30H33FN2O4/c1-4-12-37-29-11-10-20(21-13-23(31)17-25(15-21)36-5-2)16-27(29)30(35)32-24(19-34)14-22-18-33(3)28-9-7-6-8-26(22)28/h6-11,13,15-18,24,34H,4-5,12,14,19H2,1-3H3,(H,32,35)/t24-/m1/s1
InChIKeyIDAYLQUSNOZXEV-XMMPIXPASA-N
XLogP5.51
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide?
The IUPAC name of 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide (CID 58831882) is 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide.
What is the SMILES notation for 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide?
The canonical SMILES for 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide is CCCOc1ccc(-c2cc(F)cc(OCC)c2)cc1C(=O)N[C@@H](CO)Cc1cn(C)c2ccccc12.
What is the InChIKey of 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide?
The InChIKey is IDAYLQUSNOZXEV-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33FN2O4/c1-4-12-37-29-11-10-20(21-13-23(31)17-25(15-21)36-5-2)16-27(29)30(35)32-24(19-34)14-22-18-33(3)28-9-7-6-8-26(22)28/h6-11,13,15-18,24,34H,4-5,12,14,19H2,1-3H3,(H,32,35)/t24-/m1/s1.
What are the key properties of 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide?
5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide has a molecular weight of 504.60 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide is sourced from PubChem (CID 58831882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).