ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate

C17H20N4O2 — CID 11702358

IUPACethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(c3ncnc4[nH]ccc34)=CCCC21
InChIInChI=1S/C17H20N4O2/c1-2-23-17(22)21-9-7-11-12(4-3-5-14(11)21)15-13-6-8-18-16(13)20-10-19-15/h4,6,8,10-11,14H,2-3,5,7,9H2,1H3,(H,18,19,20)
InChIKeyCZEVECRJAQQXOZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.98
Rot. Bonds2

About ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate

ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate (PubChem CID 11702358) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
PubChem CID11702358
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(c3ncnc4[nH]ccc34)=CCCC21
InChIInChI=1S/C17H20N4O2/c1-2-23-17(22)21-9-7-11-12(4-3-5-14(11)21)15-13-6-8-18-16(13)20-10-19-15/h4,6,8,10-11,14H,2-3,5,7,9H2,1H3,(H,18,19,20)
InChIKeyCZEVECRJAQQXOZ-UHFFFAOYSA-N
XLogP2.98
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate with MolForge

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Related Compounds

4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11665884
4-(1-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11637434
4-(2-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11499821
[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone
CID 125440514
ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate
CID 142744321
4-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11506874
4-[1-(cyclopropylmethyl)-5-methyltriazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 142744353
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623
[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
CID 136553707
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
N-[1-[(1R)-2-cyano-1-cyclopentylethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]acetamide
CID 121427552

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
The IUPAC name of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate (CID 11702358) is ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate is CCOC(=O)N1CCC2C(c3ncnc4[nH]ccc34)=CCCC21.
What is the InChIKey of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
The InChIKey is CZEVECRJAQQXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-23-17(22)21-9-7-11-12(4-3-5-14(11)21)15-13-6-8-18-16(13)20-10-19-15/h4,6,8,10-11,14H,2-3,5,7,9H2,1H3,(H,18,19,20).
What are the key properties of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 11702358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).