tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

C21H21ClIN3O2S — CID 146411932

IUPACtert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(-c3c(SI)[nH]c4nccc(Cl)c34)cc21
InChIInChI=1S/C21H21ClIN3O2S/c1-21(2,3)28-20(27)26-10-4-5-12-6-7-13(11-15(12)26)16-17-14(22)8-9-24-18(17)25-19(16)29-23/h6-9,11H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyPISZDYPZNNRYEP-UHFFFAOYSA-N
MW541.84 g/mol
LogP7.01
Rot. Bonds2

About tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 146411932) has the molecular formula C21H21ClIN3O2S and a molecular weight of 541.84 g/mol. Its IUPAC name is tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID146411932
Molecular FormulaC21H21ClIN3O2S
Molecular Weight541.84 g/mol
Exact Mass541.01
IUPAC Nametert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(-c3c(SI)[nH]c4nccc(Cl)c34)cc21
InChIInChI=1S/C21H21ClIN3O2S/c1-21(2,3)28-20(27)26-10-4-5-12-6-7-13(11-15(12)26)16-17-14(22)8-9-24-18(17)25-19(16)29-23/h6-9,11H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyPISZDYPZNNRYEP-UHFFFAOYSA-N
XLogP7.01
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 57.01
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 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 146411932) is tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(-c3c(SI)[nH]c4nccc(Cl)c34)cc21.
What is the InChIKey of tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PISZDYPZNNRYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClIN3O2S/c1-21(2,3)28-20(27)26-10-4-5-12-6-7-13(11-15(12)26)16-17-14(22)8-9-24-18(17)25-19(16)29-23/h6-9,11H,4-5,10H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 541.84 g/mol, XLogP of 7.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-chloro-2-iodosulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 146411932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).