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

C34H25FN2OS — CID 53301475

IUPAC7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline
SMILESCOc1ccc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3c3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C34H25FN2OS/c1-38-28-14-9-23(10-15-28)22-7-12-27(13-8-22)37-33(25-16-17-39-21-25)18-24-6-11-26(35)19-30(24)34(37)31-20-36-32-5-3-2-4-29(31)32/h2-21,34,36H,1H3
InChIKeyLXXDIDSCNIMZHF-UHFFFAOYSA-N
MW528.65 g/mol
LogP9.15
Rot. Bonds5

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

7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline (PubChem CID 53301475) has the molecular formula C34H25FN2OS and a molecular weight of 528.65 g/mol. Its IUPAC name is 7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline.

Molecular Properties

Compound Name7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline
PubChem CID53301475
Molecular FormulaC34H25FN2OS
Molecular Weight528.65 g/mol
Exact Mass528.17
IUPAC Name7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline
SMILESCOc1ccc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3c3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C34H25FN2OS/c1-38-28-14-9-23(10-15-28)22-7-12-27(13-8-22)37-33(25-16-17-39-21-25)18-24-6-11-26(35)19-30(24)34(37)31-20-36-32-5-3-2-4-29(31)32/h2-21,34,36H,1H3
InChIKeyLXXDIDSCNIMZHF-UHFFFAOYSA-N
XLogP9.15
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline?
The IUPAC name of 7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline (CID 53301475) is 7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline.
What is the SMILES notation for 7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline?
The canonical SMILES for 7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline is COc1ccc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3c3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of 7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline?
The InChIKey is LXXDIDSCNIMZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN2OS/c1-38-28-14-9-23(10-15-28)22-7-12-27(13-8-22)37-33(25-16-17-39-21-25)18-24-6-11-26(35)19-30(24)34(37)31-20-36-32-5-3-2-4-29(31)32/h2-21,34,36H,1H3.
What are the key properties of 7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline?
7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline has a molecular weight of 528.65 g/mol, XLogP of 9.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline is sourced from PubChem (CID 53301475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).