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

C30H31N3O3 — CID 58832184

IUPAC5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide
SMILESCCCOc1ccc(-c2cccc(CC#N)c2)cc1C(=O)N[C@@H](CO)Cc1cn(C)c2ccccc12
InChIInChI=1S/C30H31N3O3/c1-3-15-36-29-12-11-23(22-8-6-7-21(16-22)13-14-31)18-27(29)30(35)32-25(20-34)17-24-19-33(2)28-10-5-4-9-26(24)28/h4-12,16,18-19,25,34H,3,13,15,17,20H2,1-2H3,(H,32,35)/t25-/m1/s1
InChIKeyOVSFYFUJNPRIPY-RUZDIDTESA-N
MW481.60 g/mol
LogP5.03
Rot. Bonds10

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

5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide (PubChem CID 58832184) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide
PubChem CID58832184
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide
SMILESCCCOc1ccc(-c2cccc(CC#N)c2)cc1C(=O)N[C@@H](CO)Cc1cn(C)c2ccccc12
InChIInChI=1S/C30H31N3O3/c1-3-15-36-29-12-11-23(22-8-6-7-21(16-22)13-14-31)18-27(29)30(35)32-25(20-34)17-24-19-33(2)28-10-5-4-9-26(24)28/h4-12,16,18-19,25,34H,3,13,15,17,20H2,1-2H3,(H,32,35)/t25-/m1/s1
InChIKeyOVSFYFUJNPRIPY-RUZDIDTESA-N
XLogP5.03
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide?
The IUPAC name of 5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide (CID 58832184) is 5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide.
What is the SMILES notation for 5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide?
The canonical SMILES for 5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide is CCCOc1ccc(-c2cccc(CC#N)c2)cc1C(=O)N[C@@H](CO)Cc1cn(C)c2ccccc12.
What is the InChIKey of 5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide?
The InChIKey is OVSFYFUJNPRIPY-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31N3O3/c1-3-15-36-29-12-11-23(22-8-6-7-21(16-22)13-14-31)18-27(29)30(35)32-25(20-34)17-24-19-33(2)28-10-5-4-9-26(24)28/h4-12,16,18-19,25,34H,3,13,15,17,20H2,1-2H3,(H,32,35)/t25-/m1/s1.
What are the key properties of 5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide?
5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide has a molecular weight of 481.60 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyanomethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide is sourced from PubChem (CID 58832184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).