3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

C19H21F3N6O2 — CID 170980597

IUPAC3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C(C)C)n1)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C19H21F3N6O2/c1-4-13(25-15-8-24-28(27-15)10(2)3)16-12-7-11(5-6-14(12)26-18(16)30)17(29)23-9-19(20,21)22/h5-8,10,26,30H,4,9H2,1-3H3,(H,23,29)/b25-13+
InChIKeyVPUDOOMVRLDRIT-DHRITJCHSA-N
MW422.41 g/mol
LogP3.87
Rot. Bonds6

About 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (PubChem CID 170980597) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
PubChem CID170980597
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C(C)C)n1)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C19H21F3N6O2/c1-4-13(25-15-8-24-28(27-15)10(2)3)16-12-7-11(5-6-14(12)26-18(16)30)17(29)23-9-19(20,21)22/h5-8,10,26,30H,4,9H2,1-3H3,(H,23,29)/b25-13+
InChIKeyVPUDOOMVRLDRIT-DHRITJCHSA-N
XLogP3.87
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The IUPAC name of 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (CID 170980597) is 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The canonical SMILES for 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is CC/C(=N\c1cnn(C(C)C)n1)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12.
What is the InChIKey of 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The InChIKey is VPUDOOMVRLDRIT-DHRITJCHSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-4-13(25-15-8-24-28(27-15)10(2)3)16-12-7-11(5-6-14(12)26-18(16)30)17(29)23-9-19(20,21)22/h5-8,10,26,30H,4,9H2,1-3H3,(H,23,29)/b25-13+.
What are the key properties of 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 170980597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).