methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C35H50N2O3Si — CID 14750125

About methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 14750125) has the molecular formula C35H50N2O3Si and a molecular weight of 574.88 g/mol. Its IUPAC name is methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• PubChem CID: 14750125
• Molecular Formula: C35H50N2O3Si
• Molecular Weight: 574.88 g/mol
• Exact Mass: 574.36
• IUPAC Name: methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• SMILES: CCCC(CO[Si](C)(C)C(C)(C)C)CC1CC(C(=O)OC)=C2Nc3ccccc3C23CCN(Cc2ccccc2)C13
• InChI: InChI=1S/C35H50N2O3Si/c1-8-14-26(24-40-41(6,7)34(2,3)4)21-27-22-28(33(38)39-5)31-35(29-17-12-13-18-30(29)36-31)19-20-37(32(27)35)23-25-15-10-9-11-16-25/h9-13,15-18,26-27,32,36H,8,14,19-24H2,1-7H3
• InChIKey: BPHZZRXPEIWHKD-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.88
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The IUPAC name of methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 14750125) is methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

What is the SMILES notation for methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The canonical SMILES for methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is CCCC(CO[Si](C)(C)C(C)(C)C)CC1CC(C(=O)OC)=C2Nc3ccccc3C23CCN(Cc2ccccc2)C13.

What is the InChIKey of methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The InChIKey is BPHZZRXPEIWHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3Si/c1-8-14-26(24-40-41(6,7)34(2,3)4)21-27-22-28(33(38)39-5)31-35(29-17-12-13-18-30(29)36-31)19-20-37(32(27)35)23-25-15-10-9-11-16-25/h9-13,15-18,26-27,32,36H,8,14,19-24H2,1-7H3.

What are the key properties of methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 574.88 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-benzyl-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 14750125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).