N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide

C28H27N3O3 — CID 74388973

IUPACN-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide
SMILESCC(C)Oc1ccc(C#Cc2ccccn2)cc1C(=O)NC(CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H27N3O3/c1-19(2)34-27-13-11-20(10-12-22-7-5-6-14-29-22)15-25(27)28(33)31-23(18-32)16-21-17-30-26-9-4-3-8-24(21)26/h3-9,11,13-15,17,19,23,30,32H,16,18H2,1-2H3,(H,31,33)
InChIKeyHWHGTLLNTCQDEC-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.08
Rot. Bonds7

About N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide (PubChem CID 74388973) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide.

Molecular Properties

Compound NameN-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide
PubChem CID74388973
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide
SMILESCC(C)Oc1ccc(C#Cc2ccccn2)cc1C(=O)NC(CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H27N3O3/c1-19(2)34-27-13-11-20(10-12-22-7-5-6-14-29-22)15-25(27)28(33)31-23(18-32)16-21-17-30-26-9-4-3-8-24(21)26/h3-9,11,13-15,17,19,23,30,32H,16,18H2,1-2H3,(H,31,33)
InChIKeyHWHGTLLNTCQDEC-UHFFFAOYSA-N
XLogP4.08
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.08
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

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]-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-[(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
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-[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]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide
CID 25127742
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

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide?
The IUPAC name of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide (CID 74388973) is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide.
What is the SMILES notation for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide?
The canonical SMILES for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide is CC(C)Oc1ccc(C#Cc2ccccn2)cc1C(=O)NC(CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide?
The InChIKey is HWHGTLLNTCQDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19(2)34-27-13-11-20(10-12-22-7-5-6-14-29-22)15-25(27)28(33)31-23(18-32)16-21-17-30-26-9-4-3-8-24(21)26/h3-9,11,13-15,17,19,23,30,32H,16,18H2,1-2H3,(H,31,33).
What are the key properties of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide?
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide has a molecular weight of 453.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide is sourced from PubChem (CID 74388973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).