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

C27H28F3N3O3 — CID 171468252

IUPAC3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1ccc2c(c1)=CC(C(C)C)C=2)c1c(O)[nH]c2ccc(C(=O)NOCCC(F)(F)F)cc12
InChIInChI=1S/C27H28F3N3O3/c1-4-22(31-20-7-5-16-11-18(15(2)3)12-19(16)13-20)24-21-14-17(6-8-23(21)32-26(24)35)25(34)33-36-10-9-27(28,29)30/h5-8,11-15,18,32,35H,4,9-10H2,1-3H3,(H,33,34)/b31-22+
InChIKeyOEBUFORBWUXXGP-DFKUXCBWSA-N
MW499.53 g/mol
LogP4.86
Rot. Bonds8

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

3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide (PubChem CID 171468252) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide
PubChem CID171468252
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1ccc2c(c1)=CC(C(C)C)C=2)c1c(O)[nH]c2ccc(C(=O)NOCCC(F)(F)F)cc12
InChIInChI=1S/C27H28F3N3O3/c1-4-22(31-20-7-5-16-11-18(15(2)3)12-19(16)13-20)24-21-14-17(6-8-23(21)32-26(24)35)25(34)33-36-10-9-27(28,29)30/h5-8,11-15,18,32,35H,4,9-10H2,1-3H3,(H,33,34)/b31-22+
InChIKeyOEBUFORBWUXXGP-DFKUXCBWSA-N
XLogP4.86
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(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
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-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980354
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
[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 170980532
3-[C-ethyl-N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-methyl-1H-indole-5-carboxamide
CID 170980361
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
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
methyl 3-[N-[4-[2-(dimethylamino)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
CID 137209159

Frequently Asked Questions

What is the IUPAC name of 3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide?
The IUPAC name of 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) is 3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide?
The canonical SMILES for 3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide is CC/C(=N\c1ccc2c(c1)=CC(C(C)C)C=2)c1c(O)[nH]c2ccc(C(=O)NOCCC(F)(F)F)cc12.
What is the InChIKey of 3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide?
The InChIKey is OEBUFORBWUXXGP-DFKUXCBWSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-4-22(31-20-7-5-16-11-18(15(2)3)12-19(16)13-20)24-21-14-17(6-8-23(21)32-26(24)35)25(34)33-36-10-9-27(28,29)30/h5-8,11-15,18,32,35H,4,9-10H2,1-3H3,(H,33,34)/b31-22+.
What are the key properties of 3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide?
3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide has a molecular weight of 499.53 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide is sourced from PubChem (CID 171468252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).