2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline

C35H22ClFN4 — CID 123825574

IUPAC2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline
SMILESCc1cc(-c2ccc3ccc(-c4c[nH]c5c(Cl)ccc(F)c45)nc3c2)cc2c(-c3nccc4ccccc34)c[nH]c12
InChIInChI=1S/C35H22ClFN4/c1-19-14-23(15-25-26(17-39-33(19)25)34-24-5-3-2-4-20(24)12-13-38-34)22-7-6-21-8-11-30(41-31(21)16-22)27-18-40-35-28(36)9-10-29(37)32(27)35/h2-18,39-40H,1H3
InChIKeyYJDBHOVBRFAXRP-UHFFFAOYSA-N
MW553.04 g/mol
LogP9.85
Rot. Bonds3

About 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline

2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline (PubChem CID 123825574) has the molecular formula C35H22ClFN4 and a molecular weight of 553.04 g/mol. Its IUPAC name is 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline.

Molecular Properties

Compound Name2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline
PubChem CID123825574
Molecular FormulaC35H22ClFN4
Molecular Weight553.04 g/mol
Exact Mass552.15
IUPAC Name2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline
SMILESCc1cc(-c2ccc3ccc(-c4c[nH]c5c(Cl)ccc(F)c45)nc3c2)cc2c(-c3nccc4ccccc34)c[nH]c12
InChIInChI=1S/C35H22ClFN4/c1-19-14-23(15-25-26(17-39-33(19)25)34-24-5-3-2-4-20(24)12-13-38-34)22-7-6-21-8-11-30(41-31(21)16-22)27-18-40-35-28(36)9-10-29(37)32(27)35/h2-18,39-40H,1H3
InChIKeyYJDBHOVBRFAXRP-UHFFFAOYSA-N
XLogP9.85
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.04
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-7-fluoro-1H-indol-3-yl)quinoline
CID 118449718
2-(7-chloro-6-fluoro-1H-indol-3-yl)quinoline
CID 118449727
2-(7-chloro-5-fluoro-1H-indol-3-yl)quinoline
CID 118449830
2-(7-chloro-1H-indol-3-yl)quinoline
CID 118449837
8-chloro-2-(7-methyl-1H-indol-3-yl)quinoline
CID 118449909
17-Chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 162658679
17-Fluoro-2-methyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 162665684
[3-(8-Chloro-3-phenylcinnolin-4-yl)phenyl][(1-methyl-1H-indol-7-yl)methyl]amine
CID 11855081
2-(7-chloro-5-methyl-1H-indol-3-yl)quinoline
CID 118449843
US10660877, Example 18
CID 134330056
N-[3-(3-Benzyl-8-chlorocinnolin-4-yl)phenyl]-N-[(1-methyl-1H-indol-7-yl)methyl]amine
CID 11854313
1-(4-fluorophenyl)-5-methyl-6H-pyrido[4,3-b]carbazole
CID 280582

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline?
The IUPAC name of 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline (CID 123825574) is 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline.
What is the SMILES notation for 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline?
The canonical SMILES for 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline is Cc1cc(-c2ccc3ccc(-c4c[nH]c5c(Cl)ccc(F)c45)nc3c2)cc2c(-c3nccc4ccccc34)c[nH]c12.
What is the InChIKey of 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline?
The InChIKey is YJDBHOVBRFAXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22ClFN4/c1-19-14-23(15-25-26(17-39-33(19)25)34-24-5-3-2-4-20(24)12-13-38-34)22-7-6-21-8-11-30(41-31(21)16-22)27-18-40-35-28(36)9-10-29(37)32(27)35/h2-18,39-40H,1H3.
What are the key properties of 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline?
2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline has a molecular weight of 553.04 g/mol, XLogP of 9.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-fluoro-1H-indol-3-yl)-7-(3-isoquinolin-1-yl-7-methyl-1H-indol-5-yl)quinoline is sourced from PubChem (CID 123825574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).