2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole

C39H29N5O2 — CID 157278026

IUPAC2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole
SMILESc1ccc(COc2ccc(C3=Nc4cc(-c5ccc6nc(-c7ccc(OCc8ccccn8)cc7)[nH]c6c5)ccc4C3)cc2)nc1
InChIInChI=1S/C39H29N5O2/c1-3-19-40-31(5-1)24-45-33-14-9-26(10-15-33)36-23-30-8-7-28(21-37(30)42-36)29-13-18-35-38(22-29)44-39(43-35)27-11-16-34(17-12-27)46-25-32-6-2-4-20-41-32/h1-22H,23-25H2,(H,43,44)
InChIKeyAZIFJWXQZDGWML-UHFFFAOYSA-N
MW599.69 g/mol
LogP8.52
Rot. Bonds9

About 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole

2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole (PubChem CID 157278026) has the molecular formula C39H29N5O2 and a molecular weight of 599.69 g/mol. Its IUPAC name is 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole
PubChem CID157278026
Molecular FormulaC39H29N5O2
Molecular Weight599.69 g/mol
Exact Mass599.23
IUPAC Name2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole
SMILESc1ccc(COc2ccc(C3=Nc4cc(-c5ccc6nc(-c7ccc(OCc8ccccn8)cc7)[nH]c6c5)ccc4C3)cc2)nc1
InChIInChI=1S/C39H29N5O2/c1-3-19-40-31(5-1)24-45-33-14-9-26(10-15-33)36-23-30-8-7-28(21-37(30)42-36)29-13-18-35-38(22-29)44-39(43-35)27-11-16-34(17-12-27)46-25-32-6-2-4-20-41-32/h1-22H,23-25H2,(H,43,44)
InChIKeyAZIFJWXQZDGWML-UHFFFAOYSA-N
XLogP8.52
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole
CID 159401403
3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine
CID 158725445
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide
CID 160769544
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole
CID 159007170
2-[4-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 24900492
4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile
CID 158070006
2-(4-phenylmethoxyphenyl)-1H-benzimidazole
CID 159450012
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712
5-pyridin-4-yl-2-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-6H-thieno[3,2-b]pyrrole
CID 154392942
2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 87214846

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole (CID 157278026) is 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole is c1ccc(COc2ccc(C3=Nc4cc(-c5ccc6nc(-c7ccc(OCc8ccccn8)cc7)[nH]c6c5)ccc4C3)cc2)nc1.
What is the InChIKey of 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole?
The InChIKey is AZIFJWXQZDGWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N5O2/c1-3-19-40-31(5-1)24-45-33-14-9-26(10-15-33)36-23-30-8-7-28(21-37(30)42-36)29-13-18-35-38(22-29)44-39(43-35)27-11-16-34(17-12-27)46-25-32-6-2-4-20-41-32/h1-22H,23-25H2,(H,43,44).
What are the key properties of 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole?
2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole has a molecular weight of 599.69 g/mol, XLogP of 8.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole is sourced from PubChem (CID 157278026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).