2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine

C24H21N3O — CID 167090781

IUPAC2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine
SMILESC=C/C(C)=C\c1c(C)oc2cnc(-n3c(C=C)c(C=C)c4ccccc43)nc12
InChIInChI=1S/C24H21N3O/c1-6-15(4)13-19-16(5)28-22-14-25-24(26-23(19)22)27-20(8-3)17(7-2)18-11-9-10-12-21(18)27/h6-14H,1-3H2,4-5H3/b15-13-
InChIKeySPOJICCCZATVTI-SQFISAMPSA-N
MW367.45 g/mol
LogP6.35
Rot. Bonds5

About 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine

2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine (PubChem CID 167090781) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine
PubChem CID167090781
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine
SMILESC=C/C(C)=C\c1c(C)oc2cnc(-n3c(C=C)c(C=C)c4ccccc43)nc12
InChIInChI=1S/C24H21N3O/c1-6-15(4)13-19-16(5)28-22-14-25-24(26-23(19)22)27-20(8-3)17(7-2)18-11-9-10-12-21(18)27/h6-14H,1-3H2,4-5H3/b15-13-
InChIKeySPOJICCCZATVTI-SQFISAMPSA-N
XLogP6.35
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-bis(ethenyl)indol-1-yl]-7-ethenyl-6-methylfuro[3,2-d]pyrimidine
CID 167090774
2,3-bis(ethenyl)-1-(4-methylphenyl)indole
CID 91187792
2-ethenyl-3-methyl-1-pyrimidin-2-ylindole
CID 134960562
1-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-3-ethenyl-2-[(E)-2-phenylprop-1-enyl]indole
CID 142377794
1-dibenzofuran-2-yl-2-ethenyl-3-[(E)-2-naphthalen-1-ylprop-1-enyl]indole
CID 129111848
2,3-bis(ethenyl)-1-(2-iodopropan-2-yl)indole
CID 166663898
14-dibenzofuran-1-yl-15,16-bis(ethenyl)-14-azatetracyclo[15.4.0.02,7.08,13]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 142363423
2,3-bis(ethenyl)-1-[4-[2-[4-(3-ethenyl-2-methylindol-1-yl)phenyl]propan-2-yl]phenyl]indole
CID 143119204
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
[4-[4-carbazol-9-yl-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 174013966
N-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-propan-2-ylaniline
CID 143599075
2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-ethylindole
CID 137419756

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine?
The IUPAC name of 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine (CID 167090781) is 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine?
The canonical SMILES for 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine is C=C/C(C)=C\c1c(C)oc2cnc(-n3c(C=C)c(C=C)c4ccccc43)nc12.
What is the InChIKey of 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine?
The InChIKey is SPOJICCCZATVTI-SQFISAMPSA-N. The full InChI is InChI=1S/C24H21N3O/c1-6-15(4)13-19-16(5)28-22-14-25-24(26-23(19)22)27-20(8-3)17(7-2)18-11-9-10-12-21(18)27/h6-14H,1-3H2,4-5H3/b15-13-.
What are the key properties of 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine?
2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine has a molecular weight of 367.45 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(ethenyl)indol-1-yl]-6-methyl-7-[(1Z)-2-methylbuta-1,3-dienyl]furo[3,2-d]pyrimidine is sourced from PubChem (CID 167090781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).