2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole

C38H23F2N5S — CID 126544158

IUPAC2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole
SMILESCc1cccc2c(-c3ccc4c(-c5cnc(-c6ccc(F)c7nc(-c8c[nH]c9c(F)cccc89)ccc67)s5)cccc4n3)c[nH]c12
InChIInChI=1S/C38H23F2N5S/c1-20-5-2-7-23-27(17-41-35(20)23)32-15-12-21-22(6-4-10-31(21)44-32)34-19-43-38(46-34)26-11-14-30(40)37-25(26)13-16-33(45-37)28-18-42-36-24(28)8-3-9-29(36)39/h2-19,41-42H,1H3
InChIKeyYPVBZRQTMSEMBF-UHFFFAOYSA-N
MW619.70 g/mol
LogP10.46
Rot. Bonds4

About 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole

2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole (PubChem CID 126544158) has the molecular formula C38H23F2N5S and a molecular weight of 619.70 g/mol. Its IUPAC name is 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole
PubChem CID126544158
Molecular FormulaC38H23F2N5S
Molecular Weight619.70 g/mol
Exact Mass619.16
IUPAC Name2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole
SMILESCc1cccc2c(-c3ccc4c(-c5cnc(-c6ccc(F)c7nc(-c8c[nH]c9c(F)cccc89)ccc67)s5)cccc4n3)c[nH]c12
InChIInChI=1S/C38H23F2N5S/c1-20-5-2-7-23-27(17-41-35(20)23)32-15-12-21-22(6-4-10-31(21)44-32)34-19-43-38(46-34)26-11-14-30(40)37-25(26)13-16-33(45-37)28-18-42-36-24(28)8-3-9-29(36)39/h2-19,41-42H,1H3
InChIKeyYPVBZRQTMSEMBF-UHFFFAOYSA-N
XLogP10.46
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole
CID 139545008
2-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole
CID 164628501
N-[2-(3-methylphenyl)-1H-indol-5-yl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532395
US10660877, Example 688
CID 134329659
US11420958, Ex. No. 201
CID 150061917
US11420958, Ex. No. 199
CID 151023895
Anticancer agent 239
CID 172419072
4-(4-fluorophenyl)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 9845005
2-(5-fluoro-1H-indol-3-yl)-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-1,3-thiazole
CID 155817128
1-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 45171073
1-(2-fluorophenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 45228441
2-(5-fluoro-1H-indol-3-yl)-4-naphthalen-2-yl-1,3-thiazole
CID 155810208

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole?
The IUPAC name of 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole (CID 126544158) is 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole is Cc1cccc2c(-c3ccc4c(-c5cnc(-c6ccc(F)c7nc(-c8c[nH]c9c(F)cccc89)ccc67)s5)cccc4n3)c[nH]c12.
What is the InChIKey of 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole?
The InChIKey is YPVBZRQTMSEMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23F2N5S/c1-20-5-2-7-23-27(17-41-35(20)23)32-15-12-21-22(6-4-10-31(21)44-32)34-19-43-38(46-34)26-11-14-30(40)37-25(26)13-16-33(45-37)28-18-42-36-24(28)8-3-9-29(36)39/h2-19,41-42H,1H3.
What are the key properties of 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole?
2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole has a molecular weight of 619.70 g/mol, XLogP of 10.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]-5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole is sourced from PubChem (CID 126544158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).