ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate

C22H22N4O3 — CID 67158438

IUPACethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2ccc3c(c2)c(-c2cc4nccnc4[nH]2)cn3C)CCC1
InChIInChI=1S/C22H22N4O3/c1-3-28-21(27)22(7-4-8-22)29-14-5-6-19-15(11-14)16(13-26(19)2)17-12-18-20(25-17)24-10-9-23-18/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,24,25)
InChIKeyVJDDYZRQQBCRMV-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.98
Rot. Bonds5

About ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate

ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate (PubChem CID 67158438) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate
PubChem CID67158438
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2ccc3c(c2)c(-c2cc4nccnc4[nH]2)cn3C)CCC1
InChIInChI=1S/C22H22N4O3/c1-3-28-21(27)22(7-4-8-22)29-14-5-6-19-15(11-14)16(13-26(19)2)17-12-18-20(25-17)24-10-9-23-18/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,24,25)
InChIKeyVJDDYZRQQBCRMV-UHFFFAOYSA-N
XLogP3.98
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate (CID 67158438) is ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate is CCOC(=O)C1(Oc2ccc3c(c2)c(-c2cc4nccnc4[nH]2)cn3C)CCC1.
What is the InChIKey of ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate?
The InChIKey is VJDDYZRQQBCRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-28-21(27)22(7-4-8-22)29-14-5-6-19-15(11-14)16(13-26(19)2)17-12-18-20(25-17)24-10-9-23-18/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,24,25).
What are the key properties of ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate?
ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]oxycyclobutane-1-carboxylate is sourced from PubChem (CID 67158438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).