3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide

C22H23N3O3 — CID 87613050

IUPAC3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
SMILESC#Cc1cccc(C(=O)NC(CO)Cc2c[nH]c3ncccc23)c1OC(C)C
InChIInChI=1S/C22H23N3O3/c1-4-15-7-5-8-19(20(15)28-14(2)3)22(27)25-17(13-26)11-16-12-24-21-18(16)9-6-10-23-21/h1,5-10,12,14,17,26H,11,13H2,2-3H3,(H,23,24)(H,25,27)
InChIKeyXRLHDKJEJHRHDY-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.66
Rot. Bonds7

About 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide

3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide (PubChem CID 87613050) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
PubChem CID87613050
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
SMILESC#Cc1cccc(C(=O)NC(CO)Cc2c[nH]c3ncccc23)c1OC(C)C
InChIInChI=1S/C22H23N3O3/c1-4-15-7-5-8-19(20(15)28-14(2)3)22(27)25-17(13-26)11-16-12-24-21-18(16)9-6-10-23-21/h1,5-10,12,14,17,26H,11,13H2,2-3H3,(H,23,24)(H,25,27)
InChIKeyXRLHDKJEJHRHDY-UHFFFAOYSA-N
XLogP2.66
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.66
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

3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 87704621
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide
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CID 58832058
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methyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 90752337
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
The IUPAC name of 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide (CID 87613050) is 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide is C#Cc1cccc(C(=O)NC(CO)Cc2c[nH]c3ncccc23)c1OC(C)C.
What is the InChIKey of 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
The InChIKey is XRLHDKJEJHRHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-15-7-5-8-19(20(15)28-14(2)3)22(27)25-17(13-26)11-16-12-24-21-18(16)9-6-10-23-21/h1,5-10,12,14,17,26H,11,13H2,2-3H3,(H,23,24)(H,25,27).
What are the key properties of 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide has a molecular weight of 377.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 87613050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).