1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one

C23H24N2O3 — CID 149096380

IUPAC1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC=C(c2c(COC)cnc3[nH]cc(-c4ccco4)c23)C1
InChIInChI=1S/C23H24N2O3/c1-3-18(26)11-15-6-4-7-16(10-15)21-17(14-27-2)12-24-23-22(21)19(13-25-23)20-8-5-9-28-20/h3,5,7-9,12-13,15H,1,4,6,10-11,14H2,2H3,(H,24,25)
InChIKeyQTRLATQQZPGHGQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.30
Rot. Bonds7

About 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one

1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one (PubChem CID 149096380) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
PubChem CID149096380
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC=C(c2c(COC)cnc3[nH]cc(-c4ccco4)c23)C1
InChIInChI=1S/C23H24N2O3/c1-3-18(26)11-15-6-4-7-16(10-15)21-17(14-27-2)12-24-23-22(21)19(13-25-23)20-8-5-9-28-20/h3,5,7-9,12-13,15H,1,4,6,10-11,14H2,2H3,(H,24,25)
InChIKeyQTRLATQQZPGHGQ-UHFFFAOYSA-N
XLogP5.30
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
The IUPAC name of 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one (CID 149096380) is 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
The canonical SMILES for 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one is C=CC(=O)CC1CCC=C(c2c(COC)cnc3[nH]cc(-c4ccco4)c23)C1.
What is the InChIKey of 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
The InChIKey is QTRLATQQZPGHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-18(26)11-15-6-4-7-16(10-15)21-17(14-27-2)12-24-23-22(21)19(13-25-23)20-8-5-9-28-20/h3,5,7-9,12-13,15H,1,4,6,10-11,14H2,2H3,(H,24,25).
What are the key properties of 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one has a molecular weight of 376.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(furan-2-yl)-5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one is sourced from PubChem (CID 149096380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).