2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole

C34H27N5O5 — CID 141099106

IUPAC2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cc4ccccc4[nH]3)c(-c3nc4ccccc4o3)c(C3CCOO3)c3nc(C4CCCOO4)[nH]c23)nc1
InChIInChI=1S/C34H27N5O5/c1-2-9-20-19(8-1)18-23(36-20)27-28(22-11-5-6-15-35-22)31-32(39-33(38-31)26-13-7-16-40-44-26)29(25-14-17-41-43-25)30(27)34-37-21-10-3-4-12-24(21)42-34/h1-6,8-12,15,18,25-26,36H,7,13-14,16-17H2,(H,38,39)
InChIKeyATKBJVZRXABGAH-UHFFFAOYSA-N
MW585.62 g/mol
LogP7.76
Rot. Bonds5

About 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole

2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 141099106) has the molecular formula C34H27N5O5 and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID141099106
Molecular FormulaC34H27N5O5
Molecular Weight585.62 g/mol
Exact Mass585.20
IUPAC Name2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cc4ccccc4[nH]3)c(-c3nc4ccccc4o3)c(C3CCOO3)c3nc(C4CCCOO4)[nH]c23)nc1
InChIInChI=1S/C34H27N5O5/c1-2-9-20-19(8-1)18-23(36-20)27-28(22-11-5-6-15-35-22)31-32(39-33(38-31)26-13-7-16-40-44-26)29(25-14-17-41-43-25)30(27)34-37-21-10-3-4-12-24(21)42-34/h1-6,8-12,15,18,25-26,36H,7,13-14,16-17H2,(H,38,39)
InChIKeyATKBJVZRXABGAH-UHFFFAOYSA-N
XLogP7.76
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole (CID 141099106) is 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole is c1ccc(-c2c(-c3cc4ccccc4[nH]3)c(-c3nc4ccccc4o3)c(C3CCOO3)c3nc(C4CCCOO4)[nH]c23)nc1.
What is the InChIKey of 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is ATKBJVZRXABGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O5/c1-2-9-20-19(8-1)18-23(36-20)27-28(22-11-5-6-15-35-22)31-32(39-33(38-31)26-13-7-16-40-44-26)29(25-14-17-41-43-25)30(27)34-37-21-10-3-4-12-24(21)42-34/h1-6,8-12,15,18,25-26,36H,7,13-14,16-17H2,(H,38,39).
What are the key properties of 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 585.62 g/mol, XLogP of 7.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dioxan-3-yl)-4-(dioxolan-3-yl)-6-(1H-indol-2-yl)-7-pyridin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 141099106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).