3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

C54H36Cl2N10 — CID 160782979

IUPAC3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccc6[nH]ccc6c5)cc4c32)cc1.N#CCCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccc6[nH]ccc6c5)cc4c32)cc1
InChIInChI=1S/2C27H18ClN5/c2*28-23-14-25-22(13-21(23)18-5-8-24-19(12-18)9-11-30-24)27-26(15-31-25)32-16-33(27)20-6-3-17(4-7-20)2-1-10-29/h2*3-9,11-16,30H,1-2H2
InChIKeySAVBHTHZMWYFTP-UHFFFAOYSA-N
MW895.86 g/mol
LogP13.66
Rot. Bonds8

About 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 160782979) has the molecular formula C54H36Cl2N10 and a molecular weight of 895.86 g/mol. Its IUPAC name is 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID160782979
Molecular FormulaC54H36Cl2N10
Molecular Weight895.86 g/mol
Exact Mass894.25
IUPAC Name3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccc6[nH]ccc6c5)cc4c32)cc1.N#CCCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccc6[nH]ccc6c5)cc4c32)cc1
InChIInChI=1S/2C27H18ClN5/c2*28-23-14-25-22(13-21(23)18-5-8-24-19(12-18)9-11-30-24)27-26(15-31-25)32-16-33(27)20-6-3-17(4-7-20)2-1-10-29/h2*3-9,11-16,30H,1-2H2
InChIKeySAVBHTHZMWYFTP-UHFFFAOYSA-N
XLogP13.66
TPSA140.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.86
LogP ≤ 513.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile (CID 160782979) is 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile is N#CCCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccc6[nH]ccc6c5)cc4c32)cc1.N#CCCc1ccc(-n2cnc3cnc4cc(Cl)c(-c5ccc6[nH]ccc6c5)cc4c32)cc1.
What is the InChIKey of 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is SAVBHTHZMWYFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H18ClN5/c2*28-23-14-25-22(13-21(23)18-5-8-24-19(12-18)9-11-30-24)27-26(15-31-25)32-16-33(27)20-6-3-17(4-7-20)2-1-10-29/h2*3-9,11-16,30H,1-2H2.
What are the key properties of 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 895.86 g/mol, XLogP of 13.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-chloro-8-(1H-indol-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 160782979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).