2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide

C36H21ClF3N5O — CID 146560633

IUPAC2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide
SMILESCNC(=O)c1cccc2nc(-c3cn(-n4cc(-c5ccc6cccc(Cl)c6n5)c5cccc(F)c54)c4c(F)cc(F)cc34)ccc12
InChIInChI=1S/C36H21ClF3N5O/c1-41-36(46)23-7-4-10-30-21(23)12-14-31(42-30)26-18-45(35-24(26)15-20(38)16-29(35)40)44-17-25(22-6-3-9-28(39)34(22)44)32-13-11-19-5-2-8-27(37)33(19)43-32/h2-18H,1H3,(H,41,46)
InChIKeyDCDILHSJHJECPW-UHFFFAOYSA-N
MW632.05 g/mol
LogP8.77
Rot. Bonds4

About 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide

2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide (PubChem CID 146560633) has the molecular formula C36H21ClF3N5O and a molecular weight of 632.05 g/mol. Its IUPAC name is 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide
PubChem CID146560633
Molecular FormulaC36H21ClF3N5O
Molecular Weight632.05 g/mol
Exact Mass631.14
IUPAC Name2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide
SMILESCNC(=O)c1cccc2nc(-c3cn(-n4cc(-c5ccc6cccc(Cl)c6n5)c5cccc(F)c54)c4c(F)cc(F)cc34)ccc12
InChIInChI=1S/C36H21ClF3N5O/c1-41-36(46)23-7-4-10-30-21(23)12-14-31(42-30)26-18-45(35-24(26)15-20(38)16-29(35)40)44-17-25(22-6-3-9-28(39)34(22)44)32-13-11-19-5-2-8-27(37)33(19)43-32/h2-18H,1H3,(H,41,46)
InChIKeyDCDILHSJHJECPW-UHFFFAOYSA-N
XLogP8.77
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.05
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide?
The IUPAC name of 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide (CID 146560633) is 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide.
What is the SMILES notation for 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide?
The canonical SMILES for 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide is CNC(=O)c1cccc2nc(-c3cn(-n4cc(-c5ccc6cccc(Cl)c6n5)c5cccc(F)c54)c4c(F)cc(F)cc34)ccc12.
What is the InChIKey of 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide?
The InChIKey is DCDILHSJHJECPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21ClF3N5O/c1-41-36(46)23-7-4-10-30-21(23)12-14-31(42-30)26-18-45(35-24(26)15-20(38)16-29(35)40)44-17-25(22-6-3-9-28(39)34(22)44)32-13-11-19-5-2-8-27(37)33(19)43-32/h2-18H,1H3,(H,41,46).
What are the key properties of 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide?
2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide has a molecular weight of 632.05 g/mol, XLogP of 8.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(8-chloroquinolin-2-yl)-7-fluoroindol-1-yl]-5,7-difluoroindol-3-yl]-N-methylquinoline-5-carboxamide is sourced from PubChem (CID 146560633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).