tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane

C67H101IN8O7Si2 — CID 160911007

IUPACtert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane
SMILESC#CC(CCC)O[Si](C(C)C)(C(C)C)C(C)C.CC(C)n1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.CCCC(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C(C)C)c3)cc12)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C34H50N4O4Si.C18H21IN4O2.C15H30OSi/c1-13-14-28(42-43(23(4)5,24(6)7)25(8)9)15-16-31(39)30-21-37(33(40)41-34(10,11)12)32-29(30)17-26(18-35-32)27-19-36-38(20-27)22(2)3;1-11(2)23-9-13(8-21-23)12-6-14-15(19)10-22(16(14)20-7-12)17(24)25-18(3,4)5;1-9-11-15(10-2)16-17(12(3)4,13(5)6)14(7)8/h17-25,28H,13-14H2,1-12H3;6-11H,1-5H3;2,12-15H,9,11H2,1,3-8H3
InChIKeySQTVWQADHJJSJN-UHFFFAOYSA-N
MW1313.67 g/mol
LogP18.66
Rot. Bonds19

About tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane

tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane (PubChem CID 160911007) has the molecular formula C67H101IN8O7Si2 and a molecular weight of 1313.67 g/mol. Its IUPAC name is tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Nametert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane
PubChem CID160911007
Molecular FormulaC67H101IN8O7Si2
Molecular Weight1313.67 g/mol
Exact Mass1312.64
IUPAC Nametert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane
SMILESC#CC(CCC)O[Si](C(C)C)(C(C)C)C(C)C.CC(C)n1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.CCCC(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C(C)C)c3)cc12)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C34H50N4O4Si.C18H21IN4O2.C15H30OSi/c1-13-14-28(42-43(23(4)5,24(6)7)25(8)9)15-16-31(39)30-21-37(33(40)41-34(10,11)12)32-29(30)17-26(18-35-32)27-19-36-38(20-27)22(2)3;1-11(2)23-9-13(8-21-23)12-6-14-15(19)10-22(16(14)20-7-12)17(24)25-18(3,4)5;1-9-11-15(10-2)16-17(12(3)4,13(5)6)14(7)8/h17-25,28H,13-14H2,1-12H3;6-11H,1-5H3;2,12-15H,9,11H2,1,3-8H3
InChIKeySQTVWQADHJJSJN-UHFFFAOYSA-N
XLogP18.66
TPSA159.41 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.67
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

Tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 58425553
Tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 58425559
Tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 70930838
tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene
CID 143920011
tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-phenylpent-1-yn-3-yloxy-tri(propan-2-yl)silane;4-phenyl-1-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-tri(propan-2-yl)silyloxyhex-2-yn-1-one
CID 158880400
tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;4-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-tri(propan-2-yl)silyloxybutyl]pyrimidin-2-amine
CID 159150553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane?
The IUPAC name of tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane (CID 160911007) is tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane.
What is the SMILES notation for tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane?
The canonical SMILES for tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane is C#CC(CCC)O[Si](C(C)C)(C(C)C)C(C)C.CC(C)n1cc(-c2cnc3c(c2)c(I)cn3C(=O)OC(C)(C)C)cn1.CCCC(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C(C)C)c3)cc12)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane?
The InChIKey is SQTVWQADHJJSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O4Si.C18H21IN4O2.C15H30OSi/c1-13-14-28(42-43(23(4)5,24(6)7)25(8)9)15-16-31(39)30-21-37(33(40)41-34(10,11)12)32-29(30)17-26(18-35-32)27-19-36-38(20-27)22(2)3;1-11(2)23-9-13(8-21-23)12-6-14-15(19)10-22(16(14)20-7-12)17(24)25-18(3,4)5;1-9-11-15(10-2)16-17(12(3)4,13(5)6)14(7)8/h17-25,28H,13-14H2,1-12H3;6-11H,1-5H3;2,12-15H,9,11H2,1,3-8H3.
What are the key properties of tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane?
tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane has a molecular weight of 1313.67 g/mol, XLogP of 18.66, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-5-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;hex-1-yn-3-yloxy-tri(propan-2-yl)silane is sourced from PubChem (CID 160911007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).