tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate

C23H25ClFN3O4 — CID 90333457

IUPACtert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1-c1cc2cc(F)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C23H25ClFN3O4/c1-22(2,3)31-20(29)26-15-8-10-18(24)27-19(15)17-12-13-11-14(25)7-9-16(13)28(17)21(30)32-23(4,5)6/h7-12H,1-6H3,(H,26,29)
InChIKeyFWZYDUORRDMTRE-UHFFFAOYSA-N
MW461.92 g/mol
LogP6.63
Rot. Bonds2

About tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate

tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate (PubChem CID 90333457) has the molecular formula C23H25ClFN3O4 and a molecular weight of 461.92 g/mol. Its IUPAC name is tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate
PubChem CID90333457
Molecular FormulaC23H25ClFN3O4
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Nametert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1-c1cc2cc(F)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C23H25ClFN3O4/c1-22(2,3)31-20(29)26-15-8-10-18(24)27-19(15)17-12-13-11-14(25)7-9-16(13)28(17)21(30)32-23(4,5)6/h7-12H,1-6H3,(H,26,29)
InChIKeyFWZYDUORRDMTRE-UHFFFAOYSA-N
XLogP6.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate (CID 90333457) is tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(Cl)nc1-c1cc2cc(F)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate?
The InChIKey is FWZYDUORRDMTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O4/c1-22(2,3)31-20(29)26-15-8-10-18(24)27-19(15)17-12-13-11-14(25)7-9-16(13)28(17)21(30)32-23(4,5)6/h7-12H,1-6H3,(H,26,29).
What are the key properties of tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate?
tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate has a molecular weight of 461.92 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 90333457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).