7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline

C33H23FN4S — CID 53301484

IUPAC7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline
SMILESCn1cncc1C#Cc1ccc(N2C(c3ccsc3)=Cc3ccc(F)cc3C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C33H23FN4S/c1-37-21-35-18-27(37)13-8-22-6-11-26(12-7-22)38-32(24-14-15-39-20-24)16-23-9-10-25(34)17-29(23)33(38)30-19-36-31-5-3-2-4-28(30)31/h2-7,9-12,14-21,33,36H,1H3
InChIKeyPDEJBMUXYHBVBV-UHFFFAOYSA-N
MW526.64 g/mol
LogP7.61
Rot. Bonds3

About 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline

7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline (PubChem CID 53301484) has the molecular formula C33H23FN4S and a molecular weight of 526.64 g/mol. Its IUPAC name is 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline.

Molecular Properties

Compound Name7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline
PubChem CID53301484
Molecular FormulaC33H23FN4S
Molecular Weight526.64 g/mol
Exact Mass526.16
IUPAC Name7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline
SMILESCn1cncc1C#Cc1ccc(N2C(c3ccsc3)=Cc3ccc(F)cc3C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C33H23FN4S/c1-37-21-35-18-27(37)13-8-22-6-11-26(12-7-22)38-32(24-14-15-39-20-24)16-23-9-10-25(34)17-29(23)33(38)30-19-36-31-5-3-2-4-28(30)31/h2-7,9-12,14-21,33,36H,1H3
InChIKeyPDEJBMUXYHBVBV-UHFFFAOYSA-N
XLogP7.61
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline?
The IUPAC name of 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline (CID 53301484) is 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline.
What is the SMILES notation for 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline?
The canonical SMILES for 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline is Cn1cncc1C#Cc1ccc(N2C(c3ccsc3)=Cc3ccc(F)cc3C2c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline?
The InChIKey is PDEJBMUXYHBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN4S/c1-37-21-35-18-27(37)13-8-22-6-11-26(12-7-22)38-32(24-14-15-39-20-24)16-23-9-10-25(34)17-29(23)33(38)30-19-36-31-5-3-2-4-28(30)31/h2-7,9-12,14-21,33,36H,1H3.
What are the key properties of 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline?
7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline has a molecular weight of 526.64 g/mol, XLogP of 7.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(1H-indol-3-yl)-2-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-3-thiophen-3-yl-1H-isoquinoline is sourced from PubChem (CID 53301484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).