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

C20H18N4O3 — CID 91928595

IUPACethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)N1CCc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21
InChIInChI=1S/C20H18N4O3/c1-3-16(25)24-8-7-12-5-6-13(9-15(12)24)18-17-14(20(26)27-4-2)10-21-19(17)23-11-22-18/h3,5-6,9-11H,1,4,7-8H2,2H3,(H,21,22,23)
InChIKeyLRCIRMQTPNPPBZ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.88
Rot. Bonds4

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

ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 91928595) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID91928595
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Nameethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)N1CCc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21
InChIInChI=1S/C20H18N4O3/c1-3-16(25)24-8-7-12-5-6-13(9-15(12)24)18-17-14(20(26)27-4-2)10-21-19(17)23-11-22-18/h3,5-6,9-11H,1,4,7-8H2,2H3,(H,21,22,23)
InChIKeyLRCIRMQTPNPPBZ-UHFFFAOYSA-N
XLogP2.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 91928595) is ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=CC(=O)N1CCc2ccc(-c3ncnc4[nH]cc(C(=O)OCC)c34)cc21.
What is the InChIKey of ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is LRCIRMQTPNPPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-3-16(25)24-8-7-12-5-6-13(9-15(12)24)18-17-14(20(26)27-4-2)10-21-19(17)23-11-22-18/h3,5-6,9-11H,1,4,7-8H2,2H3,(H,21,22,23).
What are the key properties of ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 91928595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).