N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

C22H13Cl2F2N5O2 — CID 139331713

IUPACN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C22H13Cl2F2N5O2/c23-13-6-12-3-10(4-15(25)20(12)28-8-13)5-17-30-31-22(33-17)21(32)29-7-11-1-2-16-18(19(11)26)14(24)9-27-16/h1-4,6,8-9,27H,5,7H2,(H,29,32)
InChIKeyRNSWSDHZZROFPC-UHFFFAOYSA-N
MW488.28 g/mol
LogP5.20
Rot. Bonds5

About N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 139331713) has the molecular formula C22H13Cl2F2N5O2 and a molecular weight of 488.28 g/mol. Its IUPAC name is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID139331713
Molecular FormulaC22H13Cl2F2N5O2
Molecular Weight488.28 g/mol
Exact Mass487.04
IUPAC NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C22H13Cl2F2N5O2/c23-13-6-12-3-10(4-15(25)20(12)28-8-13)5-17-30-31-22(33-17)21(32)29-7-11-1-2-16-18(19(11)26)14(24)9-27-16/h1-4,6,8-9,27H,5,7H2,(H,29,32)
InChIKeyRNSWSDHZZROFPC-UHFFFAOYSA-N
XLogP5.20
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.28
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 139331713) is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1.
What is the InChIKey of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is RNSWSDHZZROFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F2N5O2/c23-13-6-12-3-10(4-15(25)20(12)28-8-13)5-17-30-31-22(33-17)21(32)29-7-11-1-2-16-18(19(11)26)14(24)9-27-16/h1-4,6,8-9,27H,5,7H2,(H,29,32).
What are the key properties of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 488.28 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 139331713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).