3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

C19H25F3N6O2 — CID 170980434

IUPAC3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\C(N)=C\N(N)C(C)C)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C19H25F3N6O2/c1-4-13(26-15(23)8-28(24)10(2)3)16-12-7-11(5-6-14(12)27-18(16)30)17(29)25-9-19(20,21)22/h5-8,10,27,30H,4,9,23-24H2,1-3H3,(H,25,29)/b15-8+,26-13+
InChIKeyUFKTVTSDOPZEEQ-SCQVXGNVSA-N
MW426.44 g/mol
LogP2.71
Rot. Bonds7

About 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide

3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (PubChem CID 170980434) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
PubChem CID170980434
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\C(N)=C\N(N)C(C)C)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C19H25F3N6O2/c1-4-13(26-15(23)8-28(24)10(2)3)16-12-7-11(5-6-14(12)27-18(16)30)17(29)25-9-19(20,21)22/h5-8,10,27,30H,4,9,23-24H2,1-3H3,(H,25,29)/b15-8+,26-13+
InChIKeyUFKTVTSDOPZEEQ-SCQVXGNVSA-N
XLogP2.71
TPSA132.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(C-ethyl-N-pyridin-3-ylcarbonimidoyl)-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980308
3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980443
3-[C-ethyl-N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980468
3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide
CID 171468252
3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980354
3-[C-ethyl-N-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[(1-methoxycyclopropyl)methyl]-1H-indole-5-carboxamide
CID 170980425
N-(2-amino-2-methylpropyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 115303315
1-[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanone
CID 170980351
3-[N-[1-(1-cyclopentylpiperidin-4-yl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980411
2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122076338
3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide
CID 170980439
2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 43523684

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The IUPAC name of 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (CID 170980434) is 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The canonical SMILES for 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is CC/C(=N\C(N)=C\N(N)C(C)C)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12.
What is the InChIKey of 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The InChIKey is UFKTVTSDOPZEEQ-SCQVXGNVSA-N. The full InChI is InChI=1S/C19H25F3N6O2/c1-4-13(26-15(23)8-28(24)10(2)3)16-12-7-11(5-6-14(12)27-18(16)30)17(29)25-9-19(20,21)22/h5-8,10,27,30H,4,9,23-24H2,1-3H3,(H,25,29)/b15-8+,26-13+.
What are the key properties of 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 170980434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).