N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide

C22H18F3N3O — CID 164616875

IUPACN-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIInChI=1S/C22H18F3N3O/c1-22(2,3)28-21(29)12-5-4-6-16-11(12)7-8-17(27-16)14-10-26-20-13(14)9-15(23)18(24)19(20)25/h4-10,26H,1-3H3,(H,28,29)
InChIKeyPIUYKMGEKSNCLH-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.33
Rot. Bonds2

About N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide

N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide (PubChem CID 164616875) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide
PubChem CID164616875
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC NameN-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIInChI=1S/C22H18F3N3O/c1-22(2,3)28-21(29)12-5-4-6-16-11(12)7-8-17(27-16)14-10-26-20-13(14)9-15(23)18(24)19(20)25/h4-10,26H,1-3H3,(H,28,29)
InChIKeyPIUYKMGEKSNCLH-UHFFFAOYSA-N
XLogP5.33
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoroethyl)-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide
CID 164615514
1-[2-(5,6,7-trifluoro-1H-indol-3-yl)quinolin-5-yl]propan-1-one
CID 160782222
2-(5,6-difluoro-7-methyl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide
CID 118449048
2-(7-ethynyl-5-fluoro-1H-indol-3-yl)-N-methylquinoline-5-carboxamide
CID 126503010
2-(5,6-difluoro-1H-indol-3-yl)-N-iodoquinoline-5-carboxamide
CID 118449913
2-(7-chloro-5-fluoro-1H-indol-3-yl)quinoline-5-carboxylic acid
CID 118449027
5-bromo-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)quinoline
CID 171470429
5-chloro-2-(4,5,7-trifluoro-1H-indol-3-yl)quinoline
CID 118449738
N-tert-butyl-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 5043299
2-(7-bromo-1H-indol-3-yl)-5-fluoroquinoline
CID 118449886
2-amino-N-tert-butylquinoline-4-carboxamide
CID 62156554
[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]methanol
CID 118449725

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide?
The IUPAC name of N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide (CID 164616875) is N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide?
The canonical SMILES for N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide is CC(C)(C)NC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12.
What is the InChIKey of N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide?
The InChIKey is PIUYKMGEKSNCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c1-22(2,3)28-21(29)12-5-4-6-16-11(12)7-8-17(27-16)14-10-26-20-13(14)9-15(23)18(24)19(20)25/h4-10,26H,1-3H3,(H,28,29).
What are the key properties of N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide?
N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(5,6,7-trifluoro-1H-indol-3-yl)quinoline-5-carboxamide is sourced from PubChem (CID 164616875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).