5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide

C30H27N3O3 — CID 59804463

IUPAC5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C#Cc2ccc(C#N)cc2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H27N3O3/c1-20(2)36-29-14-13-22(10-7-21-8-11-23(17-31)12-9-21)15-27(29)30(35)33-25(19-34)16-24-18-32-28-6-4-3-5-26(24)28/h3-6,8-9,11-15,18,20,25,32,34H,16,19H2,1-2H3,(H,33,35)/t25-/m1/s1
InChIKeyKVDXKPKHBVNEQE-RUZDIDTESA-N
MW477.56 g/mol
LogP4.56
Rot. Bonds7

About 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide

5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide (PubChem CID 59804463) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
PubChem CID59804463
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C#Cc2ccc(C#N)cc2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H27N3O3/c1-20(2)36-29-14-13-22(10-7-21-8-11-23(17-31)12-9-21)15-27(29)30(35)33-25(19-34)16-24-18-32-28-6-4-3-5-26(24)28/h3-6,8-9,11-15,18,20,25,32,34H,16,19H2,1-2H3,(H,33,35)/t25-/m1/s1
InChIKeyKVDXKPKHBVNEQE-RUZDIDTESA-N
XLogP4.56
TPSA98.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-(2,4,5-trimethylphenyl)ethynyl]benzamide
CID 25123125
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide
CID 74388973
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
CID 25205294
N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine
CID 143753668
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(hydroxymethyl)-2-propan-2-yloxybenzamide
CID 71036031
5-(3,5-dimethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 71065400
6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
CID 71538926
N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide
CID 91157106
2-ethoxy-5-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 25127425
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-(trifluoromethyl)phenyl]benzamide
CID 71065386

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide (CID 59804463) is 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(C#Cc2ccc(C#N)cc2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
The InChIKey is KVDXKPKHBVNEQE-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27N3O3/c1-20(2)36-29-14-13-22(10-7-21-8-11-23(17-31)12-9-21)15-27(29)30(35)33-25(19-34)16-24-18-32-28-6-4-3-5-26(24)28/h3-6,8-9,11-15,18,20,25,32,34H,16,19H2,1-2H3,(H,33,35)/t25-/m1/s1.
What are the key properties of 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide has a molecular weight of 477.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 59804463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).