methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

C42H47N3O8Si — CID 23900324

About methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23900324) has the molecular formula C42H47N3O8Si and a molecular weight of 749.94 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23900324
• Molecular Formula: C42H47N3O8Si
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.31
• IUPAC Name: methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21
• InChI: InChI=1S/C42H47N3O8Si/c1-27-39(54(3,4)51)35(25-36(47)43(22-23-46)26-28-12-6-5-7-13-28)53-42(27)32-24-30(19-20-33(32)44(41(42)50)21-9-8-18-37(48)52-2)45-34-17-11-15-29-14-10-16-31(38(29)34)40(45)49/h5-7,10-17,19-20,24,27,35,39,46,51H,8-9,18,21-23,25-26H2,1-4H3/t27-,35+,39-,42+/m0/s1
• InChIKey: CVDNBIRCSLDRDQ-KBXAQUTQSA-N
• XLogP: 6.03
• TPSA: 136.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23900324) is methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21.

What is the InChIKey of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is CVDNBIRCSLDRDQ-KBXAQUTQSA-N. The full InChI is InChI=1S/C42H47N3O8Si/c1-27-39(54(3,4)51)35(25-36(47)43(22-23-46)26-28-12-6-5-7-13-28)53-42(27)32-24-30(19-20-33(32)44(41(42)50)21-9-8-18-37(48)52-2)45-34-17-11-15-29-14-10-16-31(38(29)34)40(45)49/h5-7,10-17,19-20,24,27,35,39,46,51H,8-9,18,21-23,25-26H2,1-4H3/t27-,35+,39-,42+/m0/s1.

What are the key properties of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 749.94 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23900324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).