tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate

C27H25N5O3 — CID 135171848

IUPACtert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(C#Cc3cncnc3)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25N5O3/c1-17(33)24-14-32(15-26(34)35-27(3,4)5)25-8-20(7-6-19-10-28-16-29-11-19)22(9-23(24)25)21-12-30-18(2)31-13-21/h8-14,16H,15H2,1-5H3
InChIKeyCJQYADDHIZZOHA-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate (PubChem CID 135171848) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate
PubChem CID135171848
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Nametert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(C#Cc3cncnc3)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25N5O3/c1-17(33)24-14-32(15-26(34)35-27(3,4)5)25-8-20(7-6-19-10-28-16-29-11-19)22(9-23(24)25)21-12-30-18(2)31-13-21/h8-14,16H,15H2,1-5H3
InChIKeyCJQYADDHIZZOHA-UHFFFAOYSA-N
XLogP4.14
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate
CID 135179501
tert-butyl 2-[3-acetyl-5-[(E)-1-[1-(methylideneamino)ethylideneamino]prop-1-en-2-yl]-6-(2-methylpyrimidin-5-yl)indol-1-yl]acetate
CID 166696968
2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid
CID 126622184
2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate
CID 135171850
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate
CID 154627624
tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate
CID 135172033
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
tert-butyl 2-[3-acetyl-6-(dimethylcarbamoyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 126643359
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 135318480
tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
CID 140882311
2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetic acid;tert-butyl 2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetate;1-(7H-cyclopenta[c]pyridin-5-yl)ethanone
CID 159019600
tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate
CID 118323541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate (CID 135171848) is tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(C#Cc3cncnc3)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate?
The InChIKey is CJQYADDHIZZOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-17(33)24-14-32(15-26(34)35-27(3,4)5)25-8-20(7-6-19-10-28-16-29-11-19)22(9-23(24)25)21-12-30-18(2)31-13-21/h8-14,16H,15H2,1-5H3.
What are the key properties of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate has a molecular weight of 467.53 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate is sourced from PubChem (CID 135171848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).