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

C36H25Cl2FIN7 — CID 158987245

IUPAC3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane
SMILESClc1cnc2ccc(Cn3cc(I)c4cnccc43)cc2c1.N#Cc1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccncc12.[2H]CF
InChIInChI=1S/C18H11ClN4.C17H11ClIN3.CH3F/c19-15-6-13-5-12(1-2-17(13)22-8-15)10-23-11-14(7-20)16-9-21-4-3-18(16)23;18-13-6-12-5-11(1-2-16(12)21-7-13)9-22-10-15(19)14-8-20-4-3-17(14)22;1-2/h1-6,8-9,11H,10H2;1-8,10H,9H2;1H3/i;;1D
InChIKeyJPSJLPDWCAULOJ-PRQZKWGPSA-N
MW773.46 g/mol
LogP9.63
Rot. Bonds4

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

3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane (PubChem CID 158987245) has the molecular formula C36H25Cl2FIN7 and a molecular weight of 773.46 g/mol. Its IUPAC name is 3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane.

Molecular Properties

Compound Name3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane
PubChem CID158987245
Molecular FormulaC36H25Cl2FIN7
Molecular Weight773.46 g/mol
Exact Mass772.06
IUPAC Name3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane
SMILESClc1cnc2ccc(Cn3cc(I)c4cnccc43)cc2c1.N#Cc1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccncc12.[2H]CF
InChIInChI=1S/C18H11ClN4.C17H11ClIN3.CH3F/c19-15-6-13-5-12(1-2-17(13)22-8-15)10-23-11-14(7-20)16-9-21-4-3-18(16)23;18-13-6-12-5-11(1-2-16(12)21-7-13)9-22-10-15(19)14-8-20-4-3-17(14)22;1-2/h1-6,8-9,11H,10H2;1-8,10H,9H2;1H3/i;;1D
InChIKeyJPSJLPDWCAULOJ-PRQZKWGPSA-N
XLogP9.63
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.46
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane with MolForge

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Related Compounds

1-(6-chloro-2,3-dimethyl-4-quinolinyl)-6-(4-pyridinyl)-1H-indole-4-carbonitrile
CID 50940225
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-chloro-6-[[4-[1-[(3-chloro-4-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile
CID 118668760
3-chloro-6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]quinoline-8-carbonitrile
CID 118668812
6-[[4-[1-[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]ethenyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carbonitrile
CID 118669049
2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 123436509
3-[6-[2-[3-(4-Fluorophenyl)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-7-yl]ethyl]-3-pyridinyl]-7,12-dimethyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene
CID 123665100
3-[2,4-Bis[3,6-bis(2-phenylpyridin-3-yl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 142465778
2,6-Bis[3,6-bis(2-phenylpyridin-3-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 142508545
2,6-Bis[3,6-bis(2-phenylpyridin-4-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 142508630
3-[2,4-Bis[3,6-bis(2-phenylpyridin-4-yl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 146237866
2,6-Bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
CID 153511379

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane?
The IUPAC name of 3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane (CID 158987245) is 3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane.
What is the SMILES notation for 3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane?
The canonical SMILES for 3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane is Clc1cnc2ccc(Cn3cc(I)c4cnccc43)cc2c1.N#Cc1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccncc12.[2H]CF.
What is the InChIKey of 3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane?
The InChIKey is JPSJLPDWCAULOJ-PRQZKWGPSA-N. The full InChI is InChI=1S/C18H11ClN4.C17H11ClIN3.CH3F/c19-15-6-13-5-12(1-2-17(13)22-8-15)10-23-11-14(7-20)16-9-21-4-3-18(16)23;18-13-6-12-5-11(1-2-16(12)21-7-13)9-22-10-15(19)14-8-20-4-3-17(14)22;1-2/h1-6,8-9,11H,10H2;1-8,10H,9H2;1H3/i;;1D.
What are the key properties of 3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane?
3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane has a molecular weight of 773.46 g/mol, XLogP of 9.63, 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-c]pyridin-1-yl)methyl]quinoline;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile;deuterio(fluoro)methane is sourced from PubChem (CID 158987245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).