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

C49H32N8OS — CID 141151174

IUPAC3-[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
SMILESc1ccc(C2=C(c3ncccn3)C(c3cc4ccccc4[nH]3)=C(c3n[nH]c4ccccc34)C(c3cc4ccccc4o3)C2(c2ccn[nH]2)c2cc3ccccc3s2)nc1
InChIInChI=1S/C49H32N8OS/c1-5-16-33-29(12-1)26-36(54-33)42-43(47-32-15-4-6-17-34(32)55-57-47)46(38-27-30-13-2-7-19-37(30)58-38)49(40-21-25-53-56-40,41-28-31-14-3-8-20-39(31)59-41)45(35-18-9-10-22-50-35)44(42)48-51-23-11-24-52-48/h1-28,46,54H,(H,53,56)(H,55,57)
InChIKeyKJLFHVNJUQQHSO-UHFFFAOYSA-N
MW780.92 g/mol
LogP11.22
Rot. Bonds7

About 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

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 (PubChem CID 141151174) has the molecular formula C49H32N8OS and a molecular weight of 780.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID141151174
Molecular FormulaC49H32N8OS
Molecular Weight780.92 g/mol
Exact Mass780.24
IUPAC Name3-[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
SMILESc1ccc(C2=C(c3ncccn3)C(c3cc4ccccc4[nH]3)=C(c3n[nH]c4ccccc34)C(c3cc4ccccc4o3)C2(c2ccn[nH]2)c2cc3ccccc3s2)nc1
InChIInChI=1S/C49H32N8OS/c1-5-16-33-29(12-1)26-36(54-33)42-43(47-32-15-4-6-17-34(32)55-57-47)46(38-27-30-13-2-7-19-37(30)58-38)49(40-21-25-53-56-40,41-28-31-14-3-8-20-39(31)59-41)45(35-18-9-10-22-50-35)44(42)48-51-23-11-24-52-48/h1-28,46,54H,(H,53,56)(H,55,57)
InChIKeyKJLFHVNJUQQHSO-UHFFFAOYSA-N
XLogP11.22
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.92
LogP ≤ 511.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-7-(1H-indol-2-yl)-1,3-benzothiazole
CID 141189608
2-[5-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-1H-imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine
CID 141368891
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-[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
1H-imidazole;2-pyridin-2-yl-1H-indole
CID 174625400
2-(1H-indazol-3-yl)-1H-indole-6-carboxylic acid
CID 135445358
(4S)-3-[3-(1H-indol-2-yl)-1H-indazol-5-yl]-4-methyl-1,3-oxazolidin-2-one
CID 155316605
4-(1-benzothiophen-2-yl)-2-pyridin-2-ylpyrimidine
CID 1485413
3-(1-benzofuran-2-yl)-1H-indazole-5-carboxamide
CID 22479843
2-(4-bromo-2-pyridinyl)-1H-indole
CID 152567330
6-(2-fluoro-4-pyridinyl)-3-(1H-indol-2-yl)-1H-indazole
CID 135532327
2-(1H-indazol-3-yl)chromen-4-one
CID 54413098

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2=C(c3ncccn3)C(c3cc4ccccc4[nH]3)=C(c3n[nH]c4ccccc34)C(c3cc4ccccc4o3)C2(c2ccn[nH]2)c2cc3ccccc3s2)nc1.
What is the InChIKey of 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?
The InChIKey is KJLFHVNJUQQHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N8OS/c1-5-16-33-29(12-1)26-36(54-33)42-43(47-32-15-4-6-17-34(32)55-57-47)46(38-27-30-13-2-7-19-37(30)58-38)49(40-21-25-53-56-40,41-28-31-14-3-8-20-39(31)59-41)45(35-18-9-10-22-50-35)44(42)48-51-23-11-24-52-48/h1-28,46,54H,(H,53,56)(H,55,57).
What are the key properties of 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?
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 has a molecular weight of 780.92 g/mol, XLogP of 11.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141151174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).