2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide

C39H29F2N5O — CID 126544189

IUPAC2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide
SMILESCCc1cccc2c(-c3ccc4ccc(CNC(=O)c5cccc6nc(-c7c[nH]c8c(C)c(F)c(F)cc78)ccc56)cc4n3)c[nH]c12
InChIInChI=1S/C39H29F2N5O/c1-3-23-6-4-7-26-29(19-43-38(23)26)33-14-12-24-11-10-22(16-35(24)46-33)18-44-39(47)27-8-5-9-32-25(27)13-15-34(45-32)30-20-42-37-21(2)36(41)31(40)17-28(30)37/h4-17,19-20,42-43H,3,18H2,1-2H3,(H,44,47)
InChIKeyKECSLXUBKXXFKV-UHFFFAOYSA-N
MW621.69 g/mol
LogP9.16
Rot. Bonds6

About 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide

2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide (PubChem CID 126544189) has the molecular formula C39H29F2N5O and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide
PubChem CID126544189
Molecular FormulaC39H29F2N5O
Molecular Weight621.69 g/mol
Exact Mass621.23
IUPAC Name2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide
SMILESCCc1cccc2c(-c3ccc4ccc(CNC(=O)c5cccc6nc(-c7c[nH]c8c(C)c(F)c(F)cc78)ccc56)cc4n3)c[nH]c12
InChIInChI=1S/C39H29F2N5O/c1-3-23-6-4-7-26-29(19-43-38(23)26)33-14-12-24-11-10-22(16-35(24)46-33)18-44-39(47)27-8-5-9-32-25(27)13-15-34(45-32)30-20-42-37-21(2)36(41)31(40)17-28(30)37/h4-17,19-20,42-43H,3,18H2,1-2H3,(H,44,47)
InChIKeyKECSLXUBKXXFKV-UHFFFAOYSA-N
XLogP9.16
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 59.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide?
The IUPAC name of 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide (CID 126544189) is 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide.
What is the SMILES notation for 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide?
The canonical SMILES for 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide is CCc1cccc2c(-c3ccc4ccc(CNC(=O)c5cccc6nc(-c7c[nH]c8c(C)c(F)c(F)cc78)ccc56)cc4n3)c[nH]c12.
What is the InChIKey of 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide?
The InChIKey is KECSLXUBKXXFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F2N5O/c1-3-23-6-4-7-26-29(19-43-38(23)26)33-14-12-24-11-10-22(16-35(24)46-33)18-44-39(47)27-8-5-9-32-25(27)13-15-34(45-32)30-20-42-37-21(2)36(41)31(40)17-28(30)37/h4-17,19-20,42-43H,3,18H2,1-2H3,(H,44,47).
What are the key properties of 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide?
2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide has a molecular weight of 621.69 g/mol, XLogP of 9.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-[[2-(7-ethyl-1H-indol-3-yl)quinolin-7-yl]methyl]quinoline-5-carboxamide is sourced from PubChem (CID 126544189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).