2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole

C41H45N5O2 — CID 159401403

IUPAC2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole
SMILESCN1CCC(COc2ccc(C3=Nc4cc(-c5ccc6nc(-c7ccc(OCC8CCN(C)CC8)cc7)[nH]c6c5)ccc4C3)cc2)CC1
InChIInChI=1S/C41H45N5O2/c1-45-19-15-28(16-20-45)26-47-35-10-5-30(6-11-35)38-25-34-4-3-32(23-39(34)42-38)33-9-14-37-40(24-33)44-41(43-37)31-7-12-36(13-8-31)48-27-29-17-21-46(2)22-18-29/h3-14,23-24,28-29H,15-22,25-27H2,1-2H3,(H,43,44)
InChIKeyLNJQGVJFSXGNQX-UHFFFAOYSA-N
MW639.84 g/mol
LogP8.02
Rot. Bonds9

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

2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole (PubChem CID 159401403) has the molecular formula C41H45N5O2 and a molecular weight of 639.84 g/mol. Its IUPAC name is 2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole
PubChem CID159401403
Molecular FormulaC41H45N5O2
Molecular Weight639.84 g/mol
Exact Mass639.36
IUPAC Name2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole
SMILESCN1CCC(COc2ccc(C3=Nc4cc(-c5ccc6nc(-c7ccc(OCC8CCN(C)CC8)cc7)[nH]c6c5)ccc4C3)cc2)CC1
InChIInChI=1S/C41H45N5O2/c1-45-19-15-28(16-20-45)26-47-35-10-5-30(6-11-35)38-25-34-4-3-32(23-39(34)42-38)33-9-14-37-40(24-33)44-41(43-37)31-7-12-36(13-8-31)48-27-29-17-21-46(2)22-18-29/h3-14,23-24,28-29H,15-22,25-27H2,1-2H3,(H,43,44)
InChIKeyLNJQGVJFSXGNQX-UHFFFAOYSA-N
XLogP8.02
TPSA65.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole
CID 157278026
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
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712
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
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 59582706
2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole
CID 161227542
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-[(1-benzylpiperidin-4-yl)methoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 11524997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole?
The IUPAC name of 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) is 2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole is CN1CCC(COc2ccc(C3=Nc4cc(-c5ccc6nc(-c7ccc(OCC8CCN(C)CC8)cc7)[nH]c6c5)ccc4C3)cc2)CC1.
What is the InChIKey of 2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole?
The InChIKey is LNJQGVJFSXGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O2/c1-45-19-15-28(16-20-45)26-47-35-10-5-30(6-11-35)38-25-34-4-3-32(23-39(34)42-38)33-9-14-37-40(24-33)44-41(43-37)31-7-12-36(13-8-31)48-27-29-17-21-46(2)22-18-29/h3-14,23-24,28-29H,15-22,25-27H2,1-2H3,(H,43,44).
What are the key properties of 2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole?
2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole has a molecular weight of 639.84 g/mol, XLogP of 8.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole is sourced from PubChem (CID 159401403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).