7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole

C35H30N4O2 — CID 67628750

IUPAC7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole
SMILESCOc1ccc(C2(Cc3ccncc3)Cc3ccc(OCc4ccccc4)cc3C2)c2nc(-c3cccnc3)[nH]c12
InChIInChI=1S/C35H30N4O2/c1-40-31-12-11-30(32-33(31)39-34(38-32)27-8-5-15-37-22-27)35(19-24-13-16-36-17-14-24)20-26-9-10-29(18-28(26)21-35)41-23-25-6-3-2-4-7-25/h2-18,22H,19-21,23H2,1H3,(H,38,39)
InChIKeyIBTHKLWXQSRWOI-UHFFFAOYSA-N
MW538.65 g/mol
LogP6.89
Rot. Bonds8

About 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole

7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole (PubChem CID 67628750) has the molecular formula C35H30N4O2 and a molecular weight of 538.65 g/mol. Its IUPAC name is 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole.

Molecular Properties

Compound Name7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole
PubChem CID67628750
Molecular FormulaC35H30N4O2
Molecular Weight538.65 g/mol
Exact Mass538.24
IUPAC Name7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole
SMILESCOc1ccc(C2(Cc3ccncc3)Cc3ccc(OCc4ccccc4)cc3C2)c2nc(-c3cccnc3)[nH]c12
InChIInChI=1S/C35H30N4O2/c1-40-31-12-11-30(32-33(31)39-34(38-32)27-8-5-15-37-22-27)35(19-24-13-16-36-17-14-24)20-26-9-10-29(18-28(26)21-35)41-23-25-6-3-2-4-7-25/h2-18,22H,19-21,23H2,1H3,(H,38,39)
InChIKeyIBTHKLWXQSRWOI-UHFFFAOYSA-N
XLogP6.89
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole?
The IUPAC name of 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole (CID 67628750) is 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole.
What is the SMILES notation for 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole?
The canonical SMILES for 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole is COc1ccc(C2(Cc3ccncc3)Cc3ccc(OCc4ccccc4)cc3C2)c2nc(-c3cccnc3)[nH]c12.
What is the InChIKey of 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole?
The InChIKey is IBTHKLWXQSRWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O2/c1-40-31-12-11-30(32-33(31)39-34(38-32)27-8-5-15-37-22-27)35(19-24-13-16-36-17-14-24)20-26-9-10-29(18-28(26)21-35)41-23-25-6-3-2-4-7-25/h2-18,22H,19-21,23H2,1H3,(H,38,39).
What are the key properties of 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole?
7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole has a molecular weight of 538.65 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]-2-pyridin-3-yl-1H-benzimidazole is sourced from PubChem (CID 67628750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).