2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline

C49H33N13 — CID 141325979

IUPAC2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline
SMILESc1cnc(C2=C(c3cc4ccccc4[nH]3)C(c3cnccn3)=C(c3n[nH]c4ccccc34)C(c3ncccn3)(c3ccc[nH]3)C2(c2ccc3ccccc3n2)c2ncc[nH]2)nc1
InChIInChI=1S/C49H33N13/c1-4-13-33-30(10-1)17-18-39(60-33)49(47-57-26-27-58-47)43(45-53-20-8-21-54-45)40(36-28-31-11-2-5-14-34(31)59-36)41(37-29-50-24-25-51-37)42(44-32-12-3-6-15-35(32)61-62-44)48(49,38-16-7-19-52-38)46-55-22-9-23-56-46/h1-29,52,59H,(H,57,58)(H,61,62)
InChIKeyPSXZHZGUCAZGHA-UHFFFAOYSA-N
MW803.89 g/mol
LogP8.52
Rot. Bonds8

About 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline

2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline (PubChem CID 141325979) has the molecular formula C49H33N13 and a molecular weight of 803.89 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline.

Molecular Properties

Compound Name2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline
PubChem CID141325979
Molecular FormulaC49H33N13
Molecular Weight803.89 g/mol
Exact Mass803.30
IUPAC Name2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline
SMILESc1cnc(C2=C(c3cc4ccccc4[nH]3)C(c3cnccn3)=C(c3n[nH]c4ccccc34)C(c3ncccn3)(c3ccc[nH]3)C2(c2ccc3ccccc3n2)c2ncc[nH]2)nc1
InChIInChI=1S/C49H33N13/c1-4-13-33-30(10-1)17-18-39(60-33)49(47-57-26-27-58-47)43(45-53-20-8-21-54-45)40(36-28-31-11-2-5-14-34(31)59-36)41(37-29-50-24-25-51-37)42(44-32-12-3-6-15-35(32)61-62-44)48(49,38-16-7-19-52-38)46-55-22-9-23-56-46/h1-29,52,59H,(H,57,58)(H,61,62)
InChIKeyPSXZHZGUCAZGHA-UHFFFAOYSA-N
XLogP8.52
TPSA179.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.89
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline with MolForge

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Related Compounds

2-(1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridine
CID 135820355
2-[5-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-1H-imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine
CID 141368891
1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline
CID 141053945
2-(1H-indazol-3-yl)quinazoline
CID 154276744
3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-pyrazin-2-yl-1H-pyrazolo[3,4-c]pyridine
CID 136937443
2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole
CID 141196526
2-(1H-indol-2-yl)quinazoline
CID 68890263
2-(1H-indazol-3-yl)-1H-indole-6-carboxylic acid
CID 135445358
2-(1H-indol-2-yl)-1H-pyrrolo[3,2-b]pyridine
CID 156702024
5-pyrazin-2-yl-3-(4-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137112641
3-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]-1H-indazole
CID 141151174
4-(2-fluorophenyl)-2-(5-pyrazin-2-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136936788

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline?
The IUPAC name of 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline (CID 141325979) is 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline.
What is the SMILES notation for 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline?
The canonical SMILES for 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline is c1cnc(C2=C(c3cc4ccccc4[nH]3)C(c3cnccn3)=C(c3n[nH]c4ccccc34)C(c3ncccn3)(c3ccc[nH]3)C2(c2ccc3ccccc3n2)c2ncc[nH]2)nc1.
What is the InChIKey of 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline?
The InChIKey is PSXZHZGUCAZGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N13/c1-4-13-33-30(10-1)17-18-39(60-33)49(47-57-26-27-58-47)43(45-53-20-8-21-54-45)40(36-28-31-11-2-5-14-34(31)59-36)41(37-29-50-24-25-51-37)42(44-32-12-3-6-15-35(32)61-62-44)48(49,38-16-7-19-52-38)46-55-22-9-23-56-46/h1-29,52,59H,(H,57,58)(H,61,62).
What are the key properties of 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline?
2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline has a molecular weight of 803.89 g/mol, XLogP of 8.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline is sourced from PubChem (CID 141325979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).