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

C25H25N3O5 — CID 89164813

IUPAC3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)Oc2ccc(N=O)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H25N3O5/c1-15(2)32-23(29)19-13-28(24(30)33-17-11-9-16(27-31)10-12-17)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-13,15,26H,14H2,1-4H3
InChIKeyMGJDQQGYBZNHBF-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.65
Rot. Bonds4

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

3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate (PubChem CID 89164813) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate
PubChem CID89164813
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)Oc2ccc(N=O)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H25N3O5/c1-15(2)32-23(29)19-13-28(24(30)33-17-11-9-16(27-31)10-12-17)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-13,15,26H,14H2,1-4H3
InChIKeyMGJDQQGYBZNHBF-UHFFFAOYSA-N
XLogP5.65
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate?
The IUPAC name of 3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate (CID 89164813) is 3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate?
The canonical SMILES for 3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate is CC(C)OC(=O)C1=CN(C(=O)Oc2ccc(N=O)cc2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of 3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate?
The InChIKey is MGJDQQGYBZNHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-15(2)32-23(29)19-13-28(24(30)33-17-11-9-16(27-31)10-12-17)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-13,15,26H,14H2,1-4H3.
What are the key properties of 3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate?
3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate has a molecular weight of 447.49 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate is sourced from PubChem (CID 89164813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).