(4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane

C17H26ClIN2S — CID 167194794

IUPAC(4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane
SMILESCC(C)S(Cn1ccc2c(Cl)c(I)cnc21)(C(C)C)C(C)C
InChIInChI=1S/C17H26ClIN2S/c1-11(2)22(12(3)4,13(5)6)10-21-8-7-14-16(18)15(19)9-20-17(14)21/h7-9,11-13H,10H2,1-6H3
InChIKeyVYMBLRCKTHMHCL-UHFFFAOYSA-N
MW452.83 g/mol
LogP6.28
Rot. Bonds5

About (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane

(4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane (PubChem CID 167194794) has the molecular formula C17H26ClIN2S and a molecular weight of 452.83 g/mol. Its IUPAC name is (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane.

Molecular Properties

Compound Name(4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane
PubChem CID167194794
Molecular FormulaC17H26ClIN2S
Molecular Weight452.83 g/mol
Exact Mass452.05
IUPAC Name(4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane
SMILESCC(C)S(Cn1ccc2c(Cl)c(I)cnc21)(C(C)C)C(C)C
InChIInChI=1S/C17H26ClIN2S/c1-11(2)22(12(3)4,13(5)6)10-21-8-7-14-16(18)15(19)9-20-17(14)21/h7-9,11-13H,10H2,1-6H3
InChIKeyVYMBLRCKTHMHCL-UHFFFAOYSA-N
XLogP6.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.83
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane?
The IUPAC name of (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane (CID 167194794) is (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane.
What is the SMILES notation for (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane?
The canonical SMILES for (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane is CC(C)S(Cn1ccc2c(Cl)c(I)cnc21)(C(C)C)C(C)C.
What is the InChIKey of (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane?
The InChIKey is VYMBLRCKTHMHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClIN2S/c1-11(2)22(12(3)4,13(5)6)10-21-8-7-14-16(18)15(19)9-20-17(14)21/h7-9,11-13H,10H2,1-6H3.
What are the key properties of (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane?
(4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane has a molecular weight of 452.83 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-iodopyrrolo[2,3-b]pyridin-1-yl)methyl-tri(propan-2-yl)-λ4-sulfane is sourced from PubChem (CID 167194794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).