N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide

C18H14ClFN6O — CID 29136137

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(F)cc1-n1cnnn1
InChIInChI=1S/C18H14ClFN6O/c19-12-1-4-16-15(7-12)11(9-22-16)5-6-21-18(27)14-3-2-13(20)8-17(14)26-10-23-24-25-26/h1-4,7-10,22H,5-6H2,(H,21,27)
InChIKeyBJWHBKROMLKQLM-UHFFFAOYSA-N
MW384.80 g/mol
LogP2.91
Rot. Bonds5

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide (PubChem CID 29136137) has the molecular formula C18H14ClFN6O and a molecular weight of 384.80 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide
PubChem CID29136137
Molecular FormulaC18H14ClFN6O
Molecular Weight384.80 g/mol
Exact Mass384.09
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(F)cc1-n1cnnn1
InChIInChI=1S/C18H14ClFN6O/c19-12-1-4-16-15(7-12)11(9-22-16)5-6-21-18(27)14-3-2-13(20)8-17(14)26-10-23-24-25-26/h1-4,7-10,22H,5-6H2,(H,21,27)
InChIKeyBJWHBKROMLKQLM-UHFFFAOYSA-N
XLogP2.91
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(4-isopropylpyridin-3-yl)-5-methylbenzamide
CID 51003507
2-anilino-N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzamide
CID 141755662
N-[2-(1H-indol-3-yl)ethyl]-4-(1H-tetrazol-1-yl)benzamide
CID 2116123
N-[(E)-{[2-(5-Chloro-1H-indol-3-YL)ethyl]amino}[(4,6-dimethylpyrimidin-2-YL)amino]methylidene]-2-methylbenzamide
CID 15987534
N-((1-(4-chlorophenyl)-1H-tetrazol-5-yl)methyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 16799263
(2-chloro-4-fluorophenyl)-[3-(1H-indol-7-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599205
4-((1H-Imidazol-1-yl)methyl)-N-(2-(5-chloro-1H-indol-3-yl)ethyl)benzamide
CID 67974070
3-((1H-Pyrazol-1-yl)methyl)-N-(2-(5-Chloro-1H-indol-3-yl)ethyl)benzamide
CID 67974080
4-((1H-Pyrazol-1-yl)methyl)-N-(2-(5-Chloro-1H-indol-3-yl)ethyl)benzamide
CID 67974590
US9732075, Example 5.200
CID 118127066
US10189819, Example 87
CID 121399130
US10214512, Example 56
CID 139268722

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide (CID 29136137) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide is O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(F)cc1-n1cnnn1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide?
The InChIKey is BJWHBKROMLKQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O/c19-12-1-4-16-15(7-12)11(9-22-16)5-6-21-18(27)14-3-2-13(20)8-17(14)26-10-23-24-25-26/h1-4,7-10,22H,5-6H2,(H,21,27).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide has a molecular weight of 384.80 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluoro-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 29136137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).