tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

C34H41FN4O6S — CID 11399578

IUPACtert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCN(CC(CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)c1ccc(F)cc12)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H41FN4O6S/c1-33(2,3)45-32(40)38-24-34(30-22-27(35)10-15-31(30)38)17-20-37(21-18-34)19-16-26(25-8-6-5-7-9-25)23-36(4)46(43,44)29-13-11-28(12-14-29)39(41)42/h5-15,22,26H,16-21,23-24H2,1-4H3
InChIKeyWNSUZZOVQDASSA-UHFFFAOYSA-N
MW652.79 g/mol
LogP6.32
Rot. Bonds9

About tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 11399578) has the molecular formula C34H41FN4O6S and a molecular weight of 652.79 g/mol. Its IUPAC name is tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID11399578
Molecular FormulaC34H41FN4O6S
Molecular Weight652.79 g/mol
Exact Mass652.27
IUPAC Nametert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCN(CC(CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)c1ccc(F)cc12)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H41FN4O6S/c1-33(2,3)45-32(40)38-24-34(30-22-27(35)10-15-31(30)38)17-20-37(21-18-34)19-16-26(25-8-6-5-7-9-25)23-36(4)46(43,44)29-13-11-28(12-14-29)39(41)42/h5-15,22,26H,16-21,23-24H2,1-4H3
InChIKeyWNSUZZOVQDASSA-UHFFFAOYSA-N
XLogP6.32
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 11399578) is tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate is CN(CC(CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)c1ccc(F)cc12)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is WNSUZZOVQDASSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O6S/c1-33(2,3)45-32(40)38-24-34(30-22-27(35)10-15-31(30)38)17-20-37(21-18-34)19-16-26(25-8-6-5-7-9-25)23-36(4)46(43,44)29-13-11-28(12-14-29)39(41)42/h5-15,22,26H,16-21,23-24H2,1-4H3.
What are the key properties of tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 652.79 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-1'-[4-[methyl-(4-nitrophenyl)sulfonylamino]-3-phenylbutyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 11399578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).