tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide

C41H42F6N8O4 — CID 175853754

IUPACtert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide
SMILESCC(=O)Nc1c[nH]c2ccc(CCNc3ccc(C(F)(F)F)nc3)cc12.CC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCNc3ccc(C(F)(F)F)nc3)cc12
InChIInChI=1S/C23H25F3N4O3.C18H17F3N4O/c1-14(31)29-18-13-30(21(32)33-22(2,3)4)19-7-5-15(11-17(18)19)9-10-27-16-6-8-20(28-12-16)23(24,25)26;1-11(26)25-16-10-23-15-4-2-12(8-14(15)16)6-7-22-13-3-5-17(24-9-13)18(19,20)21/h5-8,11-13,27H,9-10H2,1-4H3,(H,29,31);2-5,8-10,22-23H,6-7H2,1H3,(H,25,26)
InChIKeyMZPUCNRWQMEINE-UHFFFAOYSA-N
MW824.83 g/mol
LogP9.65
Rot. Bonds10

About tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide

tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide (PubChem CID 175853754) has the molecular formula C41H42F6N8O4 and a molecular weight of 824.83 g/mol. Its IUPAC name is tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide.

Molecular Properties

Compound Nametert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide
PubChem CID175853754
Molecular FormulaC41H42F6N8O4
Molecular Weight824.83 g/mol
Exact Mass824.32
IUPAC Nametert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide
SMILESCC(=O)Nc1c[nH]c2ccc(CCNc3ccc(C(F)(F)F)nc3)cc12.CC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCNc3ccc(C(F)(F)F)nc3)cc12
InChIInChI=1S/C23H25F3N4O3.C18H17F3N4O/c1-14(31)29-18-13-30(21(32)33-22(2,3)4)19-7-5-15(11-17(18)19)9-10-27-16-6-8-20(28-12-16)23(24,25)26;1-11(26)25-16-10-23-15-4-2-12(8-14(15)16)6-7-22-13-3-5-17(24-9-13)18(19,20)21/h5-8,11-13,27H,9-10H2,1-4H3,(H,29,31);2-5,8-10,22-23H,6-7H2,1H3,(H,25,26)
InChIKeyMZPUCNRWQMEINE-UHFFFAOYSA-N
XLogP9.65
TPSA155.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.83
LogP ≤ 59.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide?
The IUPAC name of tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide (CID 175853754) is tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide.
What is the SMILES notation for tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide?
The canonical SMILES for tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide is CC(=O)Nc1c[nH]c2ccc(CCNc3ccc(C(F)(F)F)nc3)cc12.CC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCNc3ccc(C(F)(F)F)nc3)cc12.
What is the InChIKey of tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide?
The InChIKey is MZPUCNRWQMEINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3.C18H17F3N4O/c1-14(31)29-18-13-30(21(32)33-22(2,3)4)19-7-5-15(11-17(18)19)9-10-27-16-6-8-20(28-12-16)23(24,25)26;1-11(26)25-16-10-23-15-4-2-12(8-14(15)16)6-7-22-13-3-5-17(24-9-13)18(19,20)21/h5-8,11-13,27H,9-10H2,1-4H3,(H,29,31);2-5,8-10,22-23H,6-7H2,1H3,(H,25,26).
What are the key properties of tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide?
tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide has a molecular weight of 824.83 g/mol, XLogP of 9.65, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide is sourced from PubChem (CID 175853754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).