tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate

C18H25ClIN3O4 — CID 177238791

IUPACtert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1c(NC(=O)NCCCCl)cc2c(c1I)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H25ClIN3O4/c1-18(2,3)27-17(25)23-9-11-8-13(22-16(24)21-7-5-6-19)15(26-4)14(20)12(11)10-23/h8H,5-7,9-10H2,1-4H3,(H2,21,22,24)
InChIKeySJRPUQWMPKIODM-UHFFFAOYSA-N
MW509.77 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177238791) has the molecular formula C18H25ClIN3O4 and a molecular weight of 509.77 g/mol. Its IUPAC name is tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID177238791
Molecular FormulaC18H25ClIN3O4
Molecular Weight509.77 g/mol
Exact Mass509.06
IUPAC Nametert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1c(NC(=O)NCCCCl)cc2c(c1I)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H25ClIN3O4/c1-18(2,3)27-17(25)23-9-11-8-13(22-16(24)21-7-5-6-19)15(26-4)14(20)12(11)10-23/h8H,5-7,9-10H2,1-4H3,(H2,21,22,24)
InChIKeySJRPUQWMPKIODM-UHFFFAOYSA-N
XLogP4.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.77
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate (CID 177238791) is tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate is COc1c(NC(=O)NCCCCl)cc2c(c1I)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is SJRPUQWMPKIODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClIN3O4/c1-18(2,3)27-17(25)23-9-11-8-13(22-16(24)21-7-5-6-19)15(26-4)14(20)12(11)10-23/h8H,5-7,9-10H2,1-4H3,(H2,21,22,24).
What are the key properties of tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 509.77 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-chloropropylcarbamoylamino)-4-iodo-5-methoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177238791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).