1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole

C42H27N5O — CID 141196737

IUPAC1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole
SMILESc1ccc(-c2cccc3c(-c4cc5ccccc5o4)c(-c4[nH]cc5ccccc45)c(-c4cc5ccccc5[nH]4)c(-c4ncc[nH]4)c23)nc1
InChIInChI=1S/C42H27N5O/c1-4-13-28-27(12-1)24-46-41(28)39-37(35-23-26-11-3-6-18-34(26)48-35)30-15-9-14-29(32-17-7-8-19-43-32)36(30)40(42-44-20-21-45-42)38(39)33-22-25-10-2-5-16-31(25)47-33/h1-24,46-47H,(H,44,45)
InChIKeyMWZLWEGGUNXLFM-UHFFFAOYSA-N
MW617.71 g/mol
LogP11.00
Rot. Bonds5

About 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole

1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole (PubChem CID 141196737) has the molecular formula C42H27N5O and a molecular weight of 617.71 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole
PubChem CID141196737
Molecular FormulaC42H27N5O
Molecular Weight617.71 g/mol
Exact Mass617.22
IUPAC Name1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole
SMILESc1ccc(-c2cccc3c(-c4cc5ccccc5o4)c(-c4[nH]cc5ccccc45)c(-c4cc5ccccc5[nH]4)c(-c4ncc[nH]4)c23)nc1
InChIInChI=1S/C42H27N5O/c1-4-13-28-27(12-1)24-46-41(28)39-37(35-23-26-11-3-6-18-34(26)48-35)30-15-9-14-29(32-17-7-8-19-43-32)36(30)40(42-44-20-21-45-42)38(39)33-22-25-10-2-5-16-31(25)47-33/h1-24,46-47H,(H,44,45)
InChIKeyMWZLWEGGUNXLFM-UHFFFAOYSA-N
XLogP11.00
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(1H-imidazol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one
CID 23647565
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 11657529
(S)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxononyl)acetamide
CID 44574064
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N-methyl-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574070
(S)-N-ethyl-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574125
(S)-N-isopropyl-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574126
(S)-N-benzyl-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574127
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-N-phenylheptanamide
CID 44574128
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N,N-dimethyl-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574129
(S)-N-(2-aminophenyl)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574131
Tuberculosis inhibitor 1
CID 135151445
6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one
CID 135151448

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole (CID 141196737) is 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole is c1ccc(-c2cccc3c(-c4cc5ccccc5o4)c(-c4[nH]cc5ccccc45)c(-c4cc5ccccc5[nH]4)c(-c4ncc[nH]4)c23)nc1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole?
The InChIKey is MWZLWEGGUNXLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5O/c1-4-13-28-27(12-1)24-46-41(28)39-37(35-23-26-11-3-6-18-34(26)48-35)30-15-9-14-29(32-17-7-8-19-43-32)36(30)40(42-44-20-21-45-42)38(39)33-22-25-10-2-5-16-31(25)47-33/h1-24,46-47H,(H,44,45).
What are the key properties of 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole?
1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole has a molecular weight of 617.71 g/mol, XLogP of 11.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyridin-2-ylnaphthalen-2-yl]-2H-isoindole is sourced from PubChem (CID 141196737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).