tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate

C26H31N3O8S — CID 175373900

IUPACtert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate
SMILESCCOC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)N(CC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H31N3O8S/c1-6-28(38(34,35)23-15-11-10-14-21(23)29(32)33)22(24(30)36-7-2)16-18-17-27(25(31)37-26(3,4)5)20-13-9-8-12-19(18)20/h8-15,17,22H,6-7,16H2,1-5H3
InChIKeyRASKEJAGVBUBCS-UHFFFAOYSA-N
MW545.61 g/mol
LogP4.52
Rot. Bonds9

About tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 175373900) has the molecular formula C26H31N3O8S and a molecular weight of 545.61 g/mol. Its IUPAC name is tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate
PubChem CID175373900
Molecular FormulaC26H31N3O8S
Molecular Weight545.61 g/mol
Exact Mass545.18
IUPAC Nametert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate
SMILESCCOC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)N(CC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H31N3O8S/c1-6-28(38(34,35)23-15-11-10-14-21(23)29(32)33)22(24(30)36-7-2)16-18-17-27(25(31)37-26(3,4)5)20-13-9-8-12-19(18)20/h8-15,17,22H,6-7,16H2,1-5H3
InChIKeyRASKEJAGVBUBCS-UHFFFAOYSA-N
XLogP4.52
TPSA138.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate (CID 175373900) is tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate is CCOC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)N(CC)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is RASKEJAGVBUBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O8S/c1-6-28(38(34,35)23-15-11-10-14-21(23)29(32)33)22(24(30)36-7-2)16-18-17-27(25(31)37-26(3,4)5)20-13-9-8-12-19(18)20/h8-15,17,22H,6-7,16H2,1-5H3.
What are the key properties of tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 545.61 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 175373900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).