tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

C26H31N3O7S — CID 87769260

IUPACtert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCCC(N)c1ccc2c(c1)cc(-c1cc(OC)c(OS(C)(=O)=O)c3c1C(=O)NC3)n2C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N3O7S/c1-7-18(27)14-8-9-19-15(10-14)11-20(29(19)25(31)35-26(2,3)4)16-12-21(34-5)23(36-37(6,32)33)17-13-28-24(30)22(16)17/h8-12,18H,7,13,27H2,1-6H3,(H,28,30)
InChIKeyFDHKJBBPVGCPBE-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate

tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (PubChem CID 87769260) has the molecular formula C26H31N3O7S and a molecular weight of 529.62 g/mol. Its IUPAC name is tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
PubChem CID87769260
Molecular FormulaC26H31N3O7S
Molecular Weight529.62 g/mol
Exact Mass529.19
IUPAC Nametert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
SMILESCCC(N)c1ccc2c(c1)cc(-c1cc(OC)c(OS(C)(=O)=O)c3c1C(=O)NC3)n2C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N3O7S/c1-7-18(27)14-8-9-19-15(10-14)11-20(29(19)25(31)35-26(2,3)4)16-12-21(34-5)23(36-37(6,32)33)17-13-28-24(30)22(16)17/h8-12,18H,7,13,27H2,1-6H3,(H,28,30)
InChIKeyFDHKJBBPVGCPBE-UHFFFAOYSA-N
XLogP4.09
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (CID 87769260) is tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is CCC(N)c1ccc2c(c1)cc(-c1cc(OC)c(OS(C)(=O)=O)c3c1C(=O)NC3)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
The InChIKey is FDHKJBBPVGCPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-7-18(27)14-8-9-19-15(10-14)11-20(29(19)25(31)35-26(2,3)4)16-12-21(34-5)23(36-37(6,32)33)17-13-28-24(30)22(16)17/h8-12,18H,7,13,27H2,1-6H3,(H,28,30).
What are the key properties of tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate?
tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-aminopropyl)-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 87769260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).