propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

C26H25F5N2O3 — CID 143489499

IUPACpropan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(C(F)(F)F)c(F)c2F)CC(C)(C)C2c3ccccc3NC12
InChIInChI=1S/C26H25F5N2O3/c1-13(2)36-24(35)16-11-33(23(34)15-9-10-17(26(29,30)31)21(28)20(15)27)12-25(3,4)19-14-7-5-6-8-18(14)32-22(16)19/h5-11,13,19,22,32H,12H2,1-4H3
InChIKeyAULHDMHOWKVZGB-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.88
Rot. Bonds3

About propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 143489499) has the molecular formula C26H25F5N2O3 and a molecular weight of 508.49 g/mol. Its IUPAC name is propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID143489499
Molecular FormulaC26H25F5N2O3
Molecular Weight508.49 g/mol
Exact Mass508.18
IUPAC Namepropan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(C(F)(F)F)c(F)c2F)CC(C)(C)C2c3ccccc3NC12
InChIInChI=1S/C26H25F5N2O3/c1-13(2)36-24(35)16-11-33(23(34)15-9-10-17(26(29,30)31)21(28)20(15)27)12-25(3,4)19-14-7-5-6-8-18(14)32-22(16)19/h5-11,13,19,22,32H,12H2,1-4H3
InChIKeyAULHDMHOWKVZGB-UHFFFAOYSA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 58926282
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CID 68089710
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CID 69450680
CID 69450680
CID 69502117
CID 69502117
CID 70876148
CID 70876148
CID 70876315
CID 70876315
CID 70972430
CID 70972430
CID 70972431
CID 70972431
CID 70972433
CID 70972433
CID 70990071
CID 70990071
CID 70990081
CID 70990081
CID 121383536
CID 121383536

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 143489499) is propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(C(F)(F)F)c(F)c2F)CC(C)(C)C2c3ccccc3NC12.
What is the InChIKey of propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is AULHDMHOWKVZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N2O3/c1-13(2)36-24(35)16-11-33(23(34)15-9-10-17(26(29,30)31)21(28)20(15)27)12-25(3,4)19-14-7-5-6-8-18(14)32-22(16)19/h5-11,13,19,22,32H,12H2,1-4H3.
What are the key properties of propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 508.49 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2,3-difluoro-4-(trifluoromethyl)benzoyl]-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 143489499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).