tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate

C17H21FN2O5 — CID 162417883

IUPACtert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate
SMILESC=CC[C@@]1([N+](=O)[O-])c2cccc(F)c2N(C(=O)OC(C)(C)C)[C@@H]1OC
InChIInChI=1S/C17H21FN2O5/c1-6-10-17(20(22)23)11-8-7-9-12(18)13(11)19(14(17)24-5)15(21)25-16(2,3)4/h6-9,14H,1,10H2,2-5H3/t14-,17-/m1/s1
InChIKeyHXCGXIZYGCUIML-RHSMWYFYSA-N
MW352.36 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate

tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate (PubChem CID 162417883) has the molecular formula C17H21FN2O5 and a molecular weight of 352.36 g/mol. Its IUPAC name is tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate
PubChem CID162417883
Molecular FormulaC17H21FN2O5
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Nametert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate
SMILESC=CC[C@@]1([N+](=O)[O-])c2cccc(F)c2N(C(=O)OC(C)(C)C)[C@@H]1OC
InChIInChI=1S/C17H21FN2O5/c1-6-10-17(20(22)23)11-8-7-9-12(18)13(11)19(14(17)24-5)15(21)25-16(2,3)4/h6-9,14H,1,10H2,2-5H3/t14-,17-/m1/s1
InChIKeyHXCGXIZYGCUIML-RHSMWYFYSA-N
XLogP3.60
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate (CID 162417883) is tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate is C=CC[C@@]1([N+](=O)[O-])c2cccc(F)c2N(C(=O)OC(C)(C)C)[C@@H]1OC.
What is the InChIKey of tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate?
The InChIKey is HXCGXIZYGCUIML-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H21FN2O5/c1-6-10-17(20(22)23)11-8-7-9-12(18)13(11)19(14(17)24-5)15(21)25-16(2,3)4/h6-9,14H,1,10H2,2-5H3/t14-,17-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate?
tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate has a molecular weight of 352.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-7-fluoro-2-methoxy-3-nitro-3-prop-2-enyl-2H-indole-1-carboxylate is sourced from PubChem (CID 162417883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).