2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline

C54H34F4N6O — CID 126544162

IUPAC2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline
SMILESCOc1cc(-n2cc(-c3ccc4ccc(F)cc4n3)c3cc(F)c(F)cc32)cc2c(-c3cc(C)c4cccc(-c5cc(C)c6[nH]cc(-c7ccc8cc(F)ccc8n7)c6c5)c4n3)c[nH]c12
InChIInChI=1S/C54H34F4N6O/c1-27-16-49(63-53-35(27)5-4-6-36(53)31-15-28(2)52-38(18-31)40(24-59-52)46-13-9-30-17-32(55)11-14-45(30)61-46)41-25-60-54-39(41)20-34(21-51(54)65-3)64-26-42(37-22-43(57)44(58)23-50(37)64)47-12-8-29-7-10-33(56)19-48(29)62-47/h4-26,59-60H,1-3H3
InChIKeyFXOQOOODFBPBJV-UHFFFAOYSA-N
MW858.90 g/mol
LogP14.09
Rot. Bonds6

About 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline

2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline (PubChem CID 126544162) has the molecular formula C54H34F4N6O and a molecular weight of 858.90 g/mol. Its IUPAC name is 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline.

Molecular Properties

Compound Name2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline
PubChem CID126544162
Molecular FormulaC54H34F4N6O
Molecular Weight858.90 g/mol
Exact Mass858.27
IUPAC Name2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline
SMILESCOc1cc(-n2cc(-c3ccc4ccc(F)cc4n3)c3cc(F)c(F)cc32)cc2c(-c3cc(C)c4cccc(-c5cc(C)c6[nH]cc(-c7ccc8cc(F)ccc8n7)c6c5)c4n3)c[nH]c12
InChIInChI=1S/C54H34F4N6O/c1-27-16-49(63-53-35(27)5-4-6-36(53)31-15-28(2)52-38(18-31)40(24-59-52)46-13-9-30-17-32(55)11-14-45(30)61-46)41-25-60-54-39(41)20-34(21-51(54)65-3)64-26-42(37-22-43(57)44(58)23-50(37)64)47-12-8-29-7-10-33(56)19-48(29)62-47/h4-26,59-60H,1-3H3
InChIKeyFXOQOOODFBPBJV-UHFFFAOYSA-N
XLogP14.09
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.90
LogP ≤ 514.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline?
The IUPAC name of 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline (CID 126544162) is 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline.
What is the SMILES notation for 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline?
The canonical SMILES for 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline is COc1cc(-n2cc(-c3ccc4ccc(F)cc4n3)c3cc(F)c(F)cc32)cc2c(-c3cc(C)c4cccc(-c5cc(C)c6[nH]cc(-c7ccc8cc(F)ccc8n7)c6c5)c4n3)c[nH]c12.
What is the InChIKey of 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline?
The InChIKey is FXOQOOODFBPBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34F4N6O/c1-27-16-49(63-53-35(27)5-4-6-36(53)31-15-28(2)52-38(18-31)40(24-59-52)46-13-9-30-17-32(55)11-14-45(30)61-46)41-25-60-54-39(41)20-34(21-51(54)65-3)64-26-42(37-22-43(57)44(58)23-50(37)64)47-12-8-29-7-10-33(56)19-48(29)62-47/h4-26,59-60H,1-3H3.
What are the key properties of 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline?
2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline has a molecular weight of 858.90 g/mol, XLogP of 14.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5,6-difluoro-3-(7-fluoroquinolin-2-yl)indol-1-yl]-7-methoxy-1H-indol-3-yl]-8-[3-(6-fluoroquinolin-2-yl)-7-methyl-1H-indol-5-yl]-4-methylquinoline is sourced from PubChem (CID 126544162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).