tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C22H26IN3O4 — CID 169185619

IUPACtert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1COc1cnccc1-c1[nH]c2c(c1I)C(=O)CCC2
InChIInChI=1S/C22H26IN3O4/c1-22(2,3)30-21(28)26-10-8-13(26)12-29-17-11-24-9-7-14(17)20-19(23)18-15(25-20)5-4-6-16(18)27/h7,9,11,13,25H,4-6,8,10,12H2,1-3H3/t13-/m1/s1
InChIKeyNJULZRJGXNBTIE-CYBMUJFWSA-N
MW523.37 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 169185619) has the molecular formula C22H26IN3O4 and a molecular weight of 523.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID169185619
Molecular FormulaC22H26IN3O4
Molecular Weight523.37 g/mol
Exact Mass523.10
IUPAC Nametert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1COc1cnccc1-c1[nH]c2c(c1I)C(=O)CCC2
InChIInChI=1S/C22H26IN3O4/c1-22(2,3)30-21(28)26-10-8-13(26)12-29-17-11-24-9-7-14(17)20-19(23)18-15(25-20)5-4-6-16(18)27/h7,9,11,13,25H,4-6,8,10,12H2,1-3H3/t13-/m1/s1
InChIKeyNJULZRJGXNBTIE-CYBMUJFWSA-N
XLogP4.59
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163224074
tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 169185610
tert-butyl (2R)-2-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163224297
tert-butyl 2-[[4-(3-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762220
tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 175987201
tert-butyl 2-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762456
tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163280119
tert-butyl 2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762206
tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762552
tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762584
tert-butyl (2S)-2-(pyrazin-2-yloxymethyl)azetidine-1-carboxylate
CID 18391695
tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 163223712

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 169185619) is tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]1COc1cnccc1-c1[nH]c2c(c1I)C(=O)CCC2.
What is the InChIKey of tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is NJULZRJGXNBTIE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26IN3O4/c1-22(2,3)30-21(28)26-10-8-13(26)12-29-17-11-24-9-7-14(17)20-19(23)18-15(25-20)5-4-6-16(18)27/h7,9,11,13,25H,4-6,8,10,12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 523.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 169185619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).