tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane

C53H55I3N10O10 — CID 160587134

IUPACtert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.O=c1[nH]cc(I)c2ccncc12.O=c1c2cnccc2c(-c2c[nH]c3ncccc23)cn1CCO.O=c1c2cnccc2c(I)cn1CCO.OCCO
InChIInChI=1S/C17H14N4O2.C12H13IN2O2.C10H9IN2O2.C8H5IN2O.C4H8O.C2H6O2/c22-7-6-21-10-15(11-3-5-18-8-14(11)17(21)23)13-9-20-16-12(13)2-1-4-19-16;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;11-9-6-13(3-4-14)10(15)8-5-12-2-1-7(8)9;9-7-4-11-8(12)6-3-10-2-1-5(6)7;1-2-4-5-3-1;3-1-2-4/h1-5,8-10,22H,6-7H2,(H,19,20);4-7H,1-3H3;1-2,5-6,14H,3-4H2;1-4H,(H,11,12);1-4H2;3-4H,1-2H2
InChIKeyRCNOXSZSUFFDHA-UHFFFAOYSA-N
MW1372.79 g/mol
LogP7.65
Rot. Bonds6

About tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane

tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane (PubChem CID 160587134) has the molecular formula C53H55I3N10O10 and a molecular weight of 1372.79 g/mol. Its IUPAC name is tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane.

Molecular Properties

Compound Nametert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane
PubChem CID160587134
Molecular FormulaC53H55I3N10O10
Molecular Weight1372.79 g/mol
Exact Mass1372.12
IUPAC Nametert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.O=c1[nH]cc(I)c2ccncc12.O=c1c2cnccc2c(-c2c[nH]c3ncccc23)cn1CCO.O=c1c2cnccc2c(I)cn1CCO.OCCO
InChIInChI=1S/C17H14N4O2.C12H13IN2O2.C10H9IN2O2.C8H5IN2O.C4H8O.C2H6O2/c22-7-6-21-10-15(11-3-5-18-8-14(11)17(21)23)13-9-20-16-12(13)2-1-4-19-16;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;11-9-6-13(3-4-14)10(15)8-5-12-2-1-7(8)9;9-7-4-11-8(12)6-3-10-2-1-5(6)7;1-2-4-5-3-1;3-1-2-4/h1-5,8-10,22H,6-7H2,(H,19,20);4-7H,1-3H3;1-2,5-6,14H,3-4H2;1-4H,(H,11,12);1-4H2;3-4H,1-2H2
InChIKeyRCNOXSZSUFFDHA-UHFFFAOYSA-N
XLogP7.65
TPSA278.48 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001372.79
LogP ≤ 57.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane with MolForge

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Related Compounds

tert-butyl N-[1-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[1-[1-[3-[(2-hydroxyacetyl)amino]propyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]carbamate;tert-butyl N-cyclopropyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]carbamate;N-[3-[3-[1-(cyclopropylamino)ethyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]-2-hydroxyacetamide;N-cyclopropyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanimine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]cyclopropanamine
CID 157442779
tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 159317050
tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;methane;oxolane
CID 160105594
tert-butyl N-[1-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[1-[1-[3-[(2-hydroxyacetyl)amino]propyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]carbamate;tert-butyl N-cyclopropyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]carbamate;N-cyclopropyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanimine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]cyclopropanamine
CID 160674610
tert-butyl N-[(2-fluorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;tert-butyl N-[(2-fluorophenyl)methyl]-N-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]carbamate;[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;3-iodo-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)silane
CID 161494530
tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne
CID 162056770
tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 162111100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane?
The IUPAC name of tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane (CID 160587134) is tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane.
What is the SMILES notation for tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane?
The canonical SMILES for tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane is C1CCOC1.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.O=c1[nH]cc(I)c2ccncc12.O=c1c2cnccc2c(-c2c[nH]c3ncccc23)cn1CCO.O=c1c2cnccc2c(I)cn1CCO.OCCO.
What is the InChIKey of tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane?
The InChIKey is RCNOXSZSUFFDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2.C12H13IN2O2.C10H9IN2O2.C8H5IN2O.C4H8O.C2H6O2/c22-7-6-21-10-15(11-3-5-18-8-14(11)17(21)23)13-9-20-16-12(13)2-1-4-19-16;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;11-9-6-13(3-4-14)10(15)8-5-12-2-1-7(8)9;9-7-4-11-8(12)6-3-10-2-1-5(6)7;1-2-4-5-3-1;3-1-2-4/h1-5,8-10,22H,6-7H2,(H,19,20);4-7H,1-3H3;1-2,5-6,14H,3-4H2;1-4H,(H,11,12);1-4H2;3-4H,1-2H2.
What are the key properties of tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane?
tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane has a molecular weight of 1372.79 g/mol, XLogP of 7.65, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;ethane-1,2-diol;2-(2-hydroxyethyl)-4-iodo-2,7-naphthyridin-1-one;2-(2-hydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,7-naphthyridin-1-one;4-iodo-2H-2,7-naphthyridin-1-one;oxolane is sourced from PubChem (CID 160587134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).