propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

C25H26F2N2O3 — CID 91886035

IUPACpropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILES[2H]C([2H])([2H])C1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OC(C)C)C2Nc3ccccc3C21
InChIInChI=1S/C25H26F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,21-22,28H,13H2,1-4H3/i3D3
InChIKeyLZXWLIUKTFUANM-HPRDVNIFSA-N
MW443.51 g/mol
LogP4.86
Rot. Bonds4

About propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 91886035) has the molecular formula C25H26F2N2O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID91886035
Molecular FormulaC25H26F2N2O3
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Namepropan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILES[2H]C([2H])([2H])C1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OC(C)C)C2Nc3ccccc3C21
InChIInChI=1S/C25H26F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,21-22,28H,13H2,1-4H3/i3D3
InChIKeyLZXWLIUKTFUANM-HPRDVNIFSA-N
XLogP4.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate 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 propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 91886035) is propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is [2H]C([2H])([2H])C1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OC(C)C)C2Nc3ccccc3C21.
What is the InChIKey of propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is LZXWLIUKTFUANM-HPRDVNIFSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,21-22,28H,13H2,1-4H3/i3D3.
What are the key properties of propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3,4-difluorobenzoyl)-1-methyl-1-(trideuteriomethyl)-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 91886035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).