ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate

C29H42N2O8 — CID 101179339

About ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate

ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate (PubChem CID 101179339) has the molecular formula C29H42N2O8 and a molecular weight of 546.66 g/mol. Its IUPAC name is ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate
• PubChem CID: 101179339
• Molecular Formula: C29H42N2O8
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.29
• IUPAC Name: ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate
• SMILES: COC(=O)C(CC1CN(C(=O)OC(C)(C)C)CCc2c1n(C(=O)OC(C)(C)C)c1ccccc21)C(OC)OC
• InChI: InChI=1S/C29H42N2O8/c1-28(2,3)38-26(33)30-15-14-20-19-12-10-11-13-22(19)31(27(34)39-29(4,5)6)23(20)18(17-30)16-21(24(32)35-7)25(36-8)37-9/h10-13,18,21,25H,14-17H2,1-9H3
• InChIKey: PLIHPINAPZTXFS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 105.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate?

The IUPAC name of ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate (CID 101179339) is ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate.

What is the SMILES notation for ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate?

The canonical SMILES for ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate is COC(=O)C(CC1CN(C(=O)OC(C)(C)C)CCc2c1n(C(=O)OC(C)(C)C)c1ccccc21)C(OC)OC.

What is the InChIKey of ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate?

The InChIKey is PLIHPINAPZTXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O8/c1-28(2,3)38-26(33)30-15-14-20-19-12-10-11-13-22(19)31(27(34)39-29(4,5)6)23(20)18(17-30)16-21(24(32)35-7)25(36-8)37-9/h10-13,18,21,25H,14-17H2,1-9H3.

What are the key properties of ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate?

ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate has a molecular weight of 546.66 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate is sourced from PubChem (CID 101179339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).