4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine

C18H15ClIN3 — CID 156697189

IUPAC4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESC=CCN1CCc2ccc(-c3c(I)[nH]c4nccc(Cl)c34)cc21
InChIInChI=1S/C18H15ClIN3/c1-2-8-23-9-6-11-3-4-12(10-14(11)23)15-16-13(19)5-7-21-18(16)22-17(15)20/h2-5,7,10H,1,6,8-9H2,(H,21,22)
InChIKeyPDXIVIUWWJRPAR-UHFFFAOYSA-N
MW435.70 g/mol
LogP5.04
Rot. Bonds3

About 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine

4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 156697189) has the molecular formula C18H15ClIN3 and a molecular weight of 435.70 g/mol. Its IUPAC name is 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID156697189
Molecular FormulaC18H15ClIN3
Molecular Weight435.70 g/mol
Exact Mass435.00
IUPAC Name4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESC=CCN1CCc2ccc(-c3c(I)[nH]c4nccc(Cl)c34)cc21
InChIInChI=1S/C18H15ClIN3/c1-2-8-23-9-6-11-3-4-12(10-14(11)23)15-16-13(19)5-7-21-18(16)22-17(15)20/h2-5,7,10H,1,6,8-9H2,(H,21,22)
InChIKeyPDXIVIUWWJRPAR-UHFFFAOYSA-N
XLogP5.04
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine (CID 156697189) is 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine is C=CCN1CCc2ccc(-c3c(I)[nH]c4nccc(Cl)c34)cc21.
What is the InChIKey of 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PDXIVIUWWJRPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClIN3/c1-2-8-23-9-6-11-3-4-12(10-14(11)23)15-16-13(19)5-7-21-18(16)22-17(15)20/h2-5,7,10H,1,6,8-9H2,(H,21,22).
What are the key properties of 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine?
4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 435.70 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-3-(1-prop-2-enyl-2,3-dihydroindol-6-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 156697189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).