5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine

C18H17IN4 — CID 134402707

IUPAC5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESIc1cccc(-c2cnc3[nH]c(C4=CCNCCC4)cc3c2)n1
InChIInChI=1S/C18H17IN4/c19-17-5-1-4-15(22-17)14-9-13-10-16(23-18(13)21-11-14)12-3-2-7-20-8-6-12/h1,4-6,9-11,20H,2-3,7-8H2,(H,21,23)
InChIKeyWIXWSKWXEKIENW-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.00
Rot. Bonds2

About 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine

5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 134402707) has the molecular formula C18H17IN4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID134402707
Molecular FormulaC18H17IN4
Molecular Weight416.27 g/mol
Exact Mass416.05
IUPAC Name5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESIc1cccc(-c2cnc3[nH]c(C4=CCNCCC4)cc3c2)n1
InChIInChI=1S/C18H17IN4/c19-17-5-1-4-15(22-17)14-9-13-10-16(23-18(13)21-11-14)12-3-2-7-20-8-6-12/h1,4-6,9-11,20H,2-3,7-8H2,(H,21,23)
InChIKeyWIXWSKWXEKIENW-UHFFFAOYSA-N
XLogP4.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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1H-Pyrrolo(2,3-b)pyridine
CID 9222
PP121
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CID 5359646
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5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
6-Chloro-N-Cyclohexyl-4-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyridin-2-Amine
CID 49843482
6-Azanyl-4-(3-Methylphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 86287744

Frequently Asked Questions

What is the IUPAC name of 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine (CID 134402707) is 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine is Ic1cccc(-c2cnc3[nH]c(C4=CCNCCC4)cc3c2)n1.
What is the InChIKey of 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WIXWSKWXEKIENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN4/c19-17-5-1-4-15(22-17)14-9-13-10-16(23-18(13)21-11-14)12-3-2-7-20-8-6-12/h1,4-6,9-11,20H,2-3,7-8H2,(H,21,23).
What are the key properties of 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 416.27 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 134402707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).