ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C21H18N4O3 — CID 91928597

IUPACethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)n1ccc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21
InChIInChI=1S/C21H18N4O3/c1-4-28-21(27)15-10-22-19-17(15)18(23-11-24-19)14-6-5-13-7-8-25(16(13)9-14)20(26)12(2)3/h5-11H,2,4H2,1,3H3,(H,22,23,24)
InChIKeyPSWPQHQAQHLMNG-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.97
Rot. Bonds4

About ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 91928597) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID91928597
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Nameethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)n1ccc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21
InChIInChI=1S/C21H18N4O3/c1-4-28-21(27)15-10-22-19-17(15)18(23-11-24-19)14-6-5-13-7-8-25(16(13)9-14)20(26)12(2)3/h5-11H,2,4H2,1,3H3,(H,22,23,24)
InChIKeyPSWPQHQAQHLMNG-UHFFFAOYSA-N
XLogP3.97
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10529249
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid benzyl ester
CID 10816905
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
prop-2-ynyl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189162
methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate
CID 122189173
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189174
1-Dimethylcarbamoyl-3-[7-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-heptanoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10505183
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10550254

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 91928597) is ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=C(C)C(=O)n1ccc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21.
What is the InChIKey of ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is PSWPQHQAQHLMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-4-28-21(27)15-10-22-19-17(15)18(23-11-24-19)14-6-5-13-7-8-25(16(13)9-14)20(26)12(2)3/h5-11H,2,4H2,1,3H3,(H,22,23,24).
What are the key properties of ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 91928597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).