tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate

C22H18ClN5O2 — CID 122478077

IUPACtert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(Cl)cc(-c3n[nH]nc3C#N)c2)cc2ccccc21
InChIInChI=1S/C22H18ClN5O2/c1-22(2,3)30-21(29)28-18-7-5-4-6-13(18)11-19(28)14-8-15(10-16(23)9-14)20-17(12-24)25-27-26-20/h4-11H,1-3H3,(H,25,26,27)
InChIKeyMHUGQQRAKFHBII-UHFFFAOYSA-N
MW419.87 g/mol
LogP5.40
Rot. Bonds2

About tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate

tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate (PubChem CID 122478077) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate
PubChem CID122478077
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Nametert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(Cl)cc(-c3n[nH]nc3C#N)c2)cc2ccccc21
InChIInChI=1S/C22H18ClN5O2/c1-22(2,3)30-21(29)28-18-7-5-4-6-13(18)11-19(28)14-8-15(10-16(23)9-14)20-17(12-24)25-27-26-20/h4-11H,1-3H3,(H,25,26,27)
InChIKeyMHUGQQRAKFHBII-UHFFFAOYSA-N
XLogP5.40
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 69193959
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
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CID 118368179
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate (CID 122478077) is tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(Cl)cc(-c3n[nH]nc3C#N)c2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate?
The InChIKey is MHUGQQRAKFHBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-22(2,3)30-21(29)28-18-7-5-4-6-13(18)11-19(28)14-8-15(10-16(23)9-14)20-17(12-24)25-27-26-20/h4-11H,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate?
tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate has a molecular weight of 419.87 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-chloro-5-(5-cyano-2H-triazol-4-yl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 122478077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).