3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile

C50H39FN14O4S2 — CID 160920920

IUPAC3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile
SMILESFc1ccc2[nH]cc(CNCOc3cccc4nsnc34)c2c1.N#Cc1ccc2[nH]cc(CNCOc3ccc4nsnc4c3)c2c1.N#Cc1ccc2[nH]cc(CNCOc3cccc4nonc34)c2c1
InChIInChI=1S/C17H13N5O2.C17H13N5OS.C16H13FN4OS/c18-7-11-4-5-14-13(6-11)12(9-20-14)8-19-10-23-16-3-1-2-15-17(16)22-24-21-15;18-7-11-1-3-15-14(5-11)12(9-20-15)8-19-10-23-13-2-4-16-17(6-13)22-24-21-16;17-11-4-5-13-12(6-11)10(8-19-13)7-18-9-22-15-3-1-2-14-16(15)21-23-20-14/h2*1-6,9,19-20H,8,10H2;1-6,8,18-19H,7,9H2
InChIKeySSAAFTJFLITUNX-UHFFFAOYSA-N
MW983.09 g/mol
LogP9.31
Rot. Bonds15

About 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile

3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile (PubChem CID 160920920) has the molecular formula C50H39FN14O4S2 and a molecular weight of 983.09 g/mol. Its IUPAC name is 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile
PubChem CID160920920
Molecular FormulaC50H39FN14O4S2
Molecular Weight983.09 g/mol
Exact Mass982.27
IUPAC Name3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile
SMILESFc1ccc2[nH]cc(CNCOc3cccc4nsnc34)c2c1.N#Cc1ccc2[nH]cc(CNCOc3ccc4nsnc4c3)c2c1.N#Cc1ccc2[nH]cc(CNCOc3cccc4nonc34)c2c1
InChIInChI=1S/C17H13N5O2.C17H13N5OS.C16H13FN4OS/c18-7-11-4-5-14-13(6-11)12(9-20-14)8-19-10-23-16-3-1-2-15-17(16)22-24-21-15;18-7-11-1-3-15-14(5-11)12(9-20-15)8-19-10-23-13-2-4-16-17(6-13)22-24-21-16;17-11-4-5-13-12(6-11)10(8-19-13)7-18-9-22-15-3-1-2-14-16(15)21-23-20-14/h2*1-6,9,19-20H,8,10H2;1-6,8,18-19H,7,9H2
InChIKeySSAAFTJFLITUNX-UHFFFAOYSA-N
XLogP9.31
TPSA249.21 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.09
LogP ≤ 59.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile (CID 160920920) is 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile is Fc1ccc2[nH]cc(CNCOc3cccc4nsnc34)c2c1.N#Cc1ccc2[nH]cc(CNCOc3ccc4nsnc4c3)c2c1.N#Cc1ccc2[nH]cc(CNCOc3cccc4nonc34)c2c1.
What is the InChIKey of 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile?
The InChIKey is SSAAFTJFLITUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2.C17H13N5OS.C16H13FN4OS/c18-7-11-4-5-14-13(6-11)12(9-20-14)8-19-10-23-16-3-1-2-15-17(16)22-24-21-15;18-7-11-1-3-15-14(5-11)12(9-20-15)8-19-10-23-13-2-4-16-17(6-13)22-24-21-16;17-11-4-5-13-12(6-11)10(8-19-13)7-18-9-22-15-3-1-2-14-16(15)21-23-20-14/h2*1-6,9,19-20H,8,10H2;1-6,8,18-19H,7,9H2.
What are the key properties of 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile?
3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile has a molecular weight of 983.09 g/mol, XLogP of 9.31, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,1,3-benzothiadiazol-5-yloxymethylamino)methyl]-1H-indole-5-carbonitrile;N-(2,1,3-benzothiadiazol-4-yloxymethyl)-1-(5-fluoro-1H-indol-3-yl)methanamine;3-[(2,1,3-benzoxadiazol-4-yloxymethylamino)methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 160920920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).