3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline

C17H10Cl2IN3 — CID 134178697

IUPAC3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline
SMILESClc1cnc2ccc(Cn3cc(I)c4c(Cl)nccc43)cc2c1
InChIInChI=1S/C17H10Cl2IN3/c18-12-6-11-5-10(1-2-14(11)22-7-12)8-23-9-13(20)16-15(23)3-4-21-17(16)19/h1-7,9H,8H2
InChIKeyFUMQZQLFMDRYPQ-UHFFFAOYSA-N
MW454.10 g/mol
LogP5.54
Rot. Bonds2

About 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline

3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline (PubChem CID 134178697) has the molecular formula C17H10Cl2IN3 and a molecular weight of 454.10 g/mol. Its IUPAC name is 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline.

Molecular Properties

Compound Name3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline
PubChem CID134178697
Molecular FormulaC17H10Cl2IN3
Molecular Weight454.10 g/mol
Exact Mass452.93
IUPAC Name3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline
SMILESClc1cnc2ccc(Cn3cc(I)c4c(Cl)nccc43)cc2c1
InChIInChI=1S/C17H10Cl2IN3/c18-12-6-11-5-10(1-2-14(11)22-7-12)8-23-9-13(20)16-15(23)3-4-21-17(16)19/h1-7,9H,8H2
InChIKeyFUMQZQLFMDRYPQ-UHFFFAOYSA-N
XLogP5.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.10
LogP ≤ 55.54
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline?
The IUPAC name of 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline (CID 134178697) is 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline.
What is the SMILES notation for 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline?
The canonical SMILES for 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline is Clc1cnc2ccc(Cn3cc(I)c4c(Cl)nccc43)cc2c1.
What is the InChIKey of 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline?
The InChIKey is FUMQZQLFMDRYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2IN3/c18-12-6-11-5-10(1-2-14(11)22-7-12)8-23-9-13(20)16-15(23)3-4-21-17(16)19/h1-7,9H,8H2.
What are the key properties of 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline?
3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline has a molecular weight of 454.10 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline is sourced from PubChem (CID 134178697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).