tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate

C14H15IN2O3 — CID 67960127

IUPACtert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2cc(C(N)=O)ccc21
InChIInChI=1S/C14H15IN2O3/c1-14(2,3)20-13(19)17-7-10(15)9-6-8(12(16)18)4-5-11(9)17/h4-7H,1-3H3,(H2,16,18)
InChIKeyDSTVGZRXCCXYDJ-UHFFFAOYSA-N
MW386.19 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate

tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate (PubChem CID 67960127) has the molecular formula C14H15IN2O3 and a molecular weight of 386.19 g/mol. Its IUPAC name is tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
PubChem CID67960127
Molecular FormulaC14H15IN2O3
Molecular Weight386.19 g/mol
Exact Mass386.01
IUPAC Nametert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2cc(C(N)=O)ccc21
InChIInChI=1S/C14H15IN2O3/c1-14(2,3)20-13(19)17-7-10(15)9-6-8(12(16)18)4-5-11(9)17/h4-7H,1-3H3,(H2,16,18)
InChIKeyDSTVGZRXCCXYDJ-UHFFFAOYSA-N
XLogP3.13
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
tert-butyl 3-iodo-5,7-dihydrofuro[3,4-f]indole-1-carboxylate
CID 176913514
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
tert-butyl 3-carbamoyl-5-methoxypyrrolo[3,2-b]pyridine-1-carboxylate
CID 144820320
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate
CID 175567808
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
CID 142728122
tert-butyl 5-carbamoyl-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate
CID 67959731
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate?
The IUPAC name of tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate (CID 67960127) is tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(I)c2cc(C(N)=O)ccc21.
What is the InChIKey of tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate?
The InChIKey is DSTVGZRXCCXYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O3/c1-14(2,3)20-13(19)17-7-10(15)9-6-8(12(16)18)4-5-11(9)17/h4-7H,1-3H3,(H2,16,18).
What are the key properties of tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate?
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate has a molecular weight of 386.19 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate is sourced from PubChem (CID 67960127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).