N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide

C23H15Cl2FN4O2 — CID 139330305

IUPACN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1cnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C23H15Cl2FN4O2/c24-15-7-14-5-12(1-3-17(14)27-9-15)6-20-29-11-19(32-20)23(31)30-8-13-2-4-18-21(22(13)26)16(25)10-28-18/h1-5,7,9-11,28H,6,8H2,(H,30,31)
InChIKeyWXPBWIYEMJBIJZ-UHFFFAOYSA-N
MW469.30 g/mol
LogP5.67
Rot. Bonds5

About N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide (PubChem CID 139330305) has the molecular formula C23H15Cl2FN4O2 and a molecular weight of 469.30 g/mol. Its IUPAC name is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide
PubChem CID139330305
Molecular FormulaC23H15Cl2FN4O2
Molecular Weight469.30 g/mol
Exact Mass468.06
IUPAC NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1cnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C23H15Cl2FN4O2/c24-15-7-14-5-12(1-3-17(14)27-9-15)6-20-29-11-19(32-20)23(31)30-8-13-2-4-18-21(22(13)26)16(25)10-28-18/h1-5,7,9-11,28H,6,8H2,(H,30,31)
InChIKeyWXPBWIYEMJBIJZ-UHFFFAOYSA-N
XLogP5.67
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.30
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide (CID 139330305) is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide is O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1cnc(Cc2ccc3ncc(Cl)cc3c2)o1.
What is the InChIKey of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide?
The InChIKey is WXPBWIYEMJBIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN4O2/c24-15-7-14-5-12(1-3-17(14)27-9-15)6-20-29-11-19(32-20)23(31)30-8-13-2-4-18-21(22(13)26)16(25)10-28-18/h1-5,7,9-11,28H,6,8H2,(H,30,31).
What are the key properties of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide?
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide has a molecular weight of 469.30 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 139330305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).