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

C22H16Cl2FN5O — CID 138658623

IUPAC1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine
SMILESFc1cc2[nH]cc(Cl)c2cc1CNCc1nnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C22H16Cl2FN5O/c23-15-5-13-3-12(1-2-19(13)27-9-15)4-21-29-30-22(31-21)11-26-8-14-6-16-17(24)10-28-20(16)7-18(14)25/h1-3,5-7,9-10,26,28H,4,8,11H2
InChIKeyNXYLXARJBZMOTA-UHFFFAOYSA-N
MW456.31 g/mol
LogP5.43
Rot. Bonds6

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

1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine (PubChem CID 138658623) has the molecular formula C22H16Cl2FN5O and a molecular weight of 456.31 g/mol. Its IUPAC name is 1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine
PubChem CID138658623
Molecular FormulaC22H16Cl2FN5O
Molecular Weight456.31 g/mol
Exact Mass455.07
IUPAC Name1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine
SMILESFc1cc2[nH]cc(Cl)c2cc1CNCc1nnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C22H16Cl2FN5O/c23-15-5-13-3-12(1-2-19(13)27-9-15)4-21-29-30-22(31-21)11-26-8-14-6-16-17(24)10-28-20(16)7-18(14)25/h1-3,5-7,9-10,26,28H,4,8,11H2
InChIKeyNXYLXARJBZMOTA-UHFFFAOYSA-N
XLogP5.43
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.31
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine (CID 138658623) is 1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine is Fc1cc2[nH]cc(Cl)c2cc1CNCc1nnc(Cc2ccc3ncc(Cl)cc3c2)o1.
What is the InChIKey of 1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine?
The InChIKey is NXYLXARJBZMOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN5O/c23-15-5-13-3-12(1-2-19(13)27-9-15)4-21-29-30-22(31-21)11-26-8-14-6-16-17(24)10-28-20(16)7-18(14)25/h1-3,5-7,9-10,26,28H,4,8,11H2.
What are the key properties of 1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine?
1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine has a molecular weight of 456.31 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-6-fluoro-1H-indol-5-yl)-N-[[5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 138658623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).