3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate

C25H27N3O6 — CID 69077898

IUPAC3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate
SMILESCC(C)OC(=O)C1CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H27N3O6/c1-15(2)33-23(29)19-13-27(24(30)34-17-11-9-16(10-12-17)28(31)32)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-12,15,19,26H,13-14H2,1-4H3
InChIKeyUMUUIZRHGVCWCJ-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.90
Rot. Bonds4

About 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate

3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate (PubChem CID 69077898) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate
PubChem CID69077898
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate
SMILESCC(C)OC(=O)C1CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H27N3O6/c1-15(2)33-23(29)19-13-27(24(30)34-17-11-9-16(10-12-17)28(31)32)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-12,15,19,26H,13-14H2,1-4H3
InChIKeyUMUUIZRHGVCWCJ-UHFFFAOYSA-N
XLogP4.90
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate 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 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate?
The IUPAC name of 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate (CID 69077898) is 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate?
The canonical SMILES for 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate is CC(C)OC(=O)C1CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate?
The InChIKey is UMUUIZRHGVCWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-15(2)33-23(29)19-13-27(24(30)34-17-11-9-16(10-12-17)28(31)32)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-12,15,19,26H,13-14H2,1-4H3.
What are the key properties of 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate?
3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate is sourced from PubChem (CID 69077898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).