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

C29H28N2O4 — CID 59804448

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C#Cc2cccc(O)c2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O4/c1-19(2)35-28-13-12-21(11-10-20-6-5-7-24(33)14-20)15-26(28)29(34)31-23(18-32)16-22-17-30-27-9-4-3-8-25(22)27/h3-9,12-15,17,19,23,30,32-33H,16,18H2,1-2H3,(H,31,34)/t23-/m1/s1
InChIKeyZVBBXFFCPSPQDW-HSZRJFAPSA-N
MW468.55 g/mol
LogP4.39
Rot. Bonds7

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

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide (PubChem CID 59804448) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
PubChem CID59804448
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C#Cc2cccc(O)c2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O4/c1-19(2)35-28-13-12-21(11-10-20-6-5-7-24(33)14-20)15-26(28)29(34)31-23(18-32)16-22-17-30-27-9-4-3-8-25(22)27/h3-9,12-15,17,19,23,30,32-33H,16,18H2,1-2H3,(H,31,34)/t23-/m1/s1
InChIKeyZVBBXFFCPSPQDW-HSZRJFAPSA-N
XLogP4.39
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 59804463
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-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(hydroxymethyl)-2-propan-2-yloxybenzamide
CID 71036031
N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine
CID 143753668
5-(3,5-dimethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 71065400
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
methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate
CID 69121697
2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-propan-2-yloxyphenyl)benzamide
CID 58832058

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide (CID 59804448) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(C#Cc2cccc(O)c2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
The InChIKey is ZVBBXFFCPSPQDW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-19(2)35-28-13-12-21(11-10-20-6-5-7-24(33)14-20)15-26(28)29(34)31-23(18-32)16-22-17-30-27-9-4-3-8-25(22)27/h3-9,12-15,17,19,23,30,32-33H,16,18H2,1-2H3,(H,31,34)/t23-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide has a molecular weight of 468.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 59804448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).