3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile

C35H22Cl2IN7 — CID 160627210

IUPAC3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESClc1cnc2ccc(Cn3cc(I)c4ncccc43)cc2c1.N#Cc1cn(Cc2ccc3ncc(Cl)cc3c2)c2cccnc12
InChIInChI=1S/C18H11ClN4.C17H11ClIN3/c19-15-7-13-6-12(3-4-16(13)22-9-15)10-23-11-14(8-20)18-17(23)2-1-5-21-18;18-13-7-12-6-11(3-4-15(12)21-8-13)9-22-10-14(19)17-16(22)2-1-5-20-17/h1-7,9,11H,10H2;1-8,10H,9H2
InChIKeyRHLPSNARPFRGHO-UHFFFAOYSA-N
MW738.42 g/mol
LogP9.05
Rot. Bonds4

About 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile

3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 160627210) has the molecular formula C35H22Cl2IN7 and a molecular weight of 738.42 g/mol. Its IUPAC name is 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID160627210
Molecular FormulaC35H22Cl2IN7
Molecular Weight738.42 g/mol
Exact Mass737.04
IUPAC Name3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESClc1cnc2ccc(Cn3cc(I)c4ncccc43)cc2c1.N#Cc1cn(Cc2ccc3ncc(Cl)cc3c2)c2cccnc12
InChIInChI=1S/C18H11ClN4.C17H11ClIN3/c19-15-7-13-6-12(3-4-16(13)22-9-15)10-23-11-14(8-20)18-17(23)2-1-5-21-18;18-13-7-12-6-11(3-4-15(12)21-8-13)9-22-10-14(19)17-16(22)2-1-5-20-17/h1-7,9,11H,10H2;1-8,10H,9H2
InChIKeyRHLPSNARPFRGHO-UHFFFAOYSA-N
XLogP9.05
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.42
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-Chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)quinoline-3-carbonitrile
CID 171527210
3-(3-Chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine
CID 161364529
4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-[6-(2H-triazol-4-yl)-3-pyridinyl]quinoline-3-carbonitrile
CID 171527290
4-(6-Chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-quinolin-3-ylquinoline-3-carbonitrile
CID 171527342
4-Chloro-8-(piperazin-1-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
CID 177179870
4-Chloro-8-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
CID 177179889
4-Chloro-8-[(4-methylpiperazin-1-yl)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
CID 177179895
4-Chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
CID 177179898
4-Chloro-8-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carbonitrile
CID 177179899
3-[5-(4-Chlorophenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-5-carbonitrile
CID 21716456
3-[5-(3-Chlorophenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]indole-5-carbonitrile
CID 21716572
3-[5-(3-Chlorophenyl)-3-pyridinyl]-1-(2-piperidin-1-ylethyl)indole-5-carbonitrile
CID 21716718

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 160627210) is 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile is Clc1cnc2ccc(Cn3cc(I)c4ncccc43)cc2c1.N#Cc1cn(Cc2ccc3ncc(Cl)cc3c2)c2cccnc12.
What is the InChIKey of 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is RHLPSNARPFRGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4.C17H11ClIN3/c19-15-7-13-6-12(3-4-16(13)22-9-15)10-23-11-14(8-20)18-17(23)2-1-5-21-18;18-13-7-12-6-11(3-4-15(12)21-8-13)9-22-10-14(19)17-16(22)2-1-5-20-17/h1-7,9,11H,10H2;1-8,10H,9H2.
What are the key properties of 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile?
3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 738.42 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(3-iodopyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 160627210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).