tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate

C14H16INO3 — CID 23651361

IUPACtert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CO)c2c(I)cccc21
InChIInChI=1S/C14H16INO3/c1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16/h4-7,17H,8H2,1-3H3
InChIKeyHOTQZQPMUSWSKO-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate (PubChem CID 23651361) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
PubChem CID23651361
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CO)c2c(I)cccc21
InChIInChI=1S/C14H16INO3/c1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16/h4-7,17H,8H2,1-3H3
InChIKeyHOTQZQPMUSWSKO-UHFFFAOYSA-N
XLogP3.52
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate (CID 23651361) is tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CO)c2c(I)cccc21.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate?
The InChIKey is HOTQZQPMUSWSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO3/c1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16/h4-7,17H,8H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate has a molecular weight of 373.19 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate is sourced from PubChem (CID 23651361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).