4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol

C34H34N4O2 — CID 158104112

IUPAC4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol
SMILESCc1cc(C2=Nc3cc(-c4ccc5nc(-c6ccc(OCCCN(C)C)c(C)c6)[nH]c5c4)ccc3C2)ccc1O
InChIInChI=1S/C34H34N4O2/c1-21-16-25(9-12-32(21)39)30-20-26-7-6-23(18-29(26)35-30)24-8-11-28-31(19-24)37-34(36-28)27-10-13-33(22(2)17-27)40-15-5-14-38(3)4/h6-13,16-19,39H,5,14-15,20H2,1-4H3,(H,36,37)
InChIKeyFPPVHVNAUAAPOS-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.23
Rot. Bonds8

About 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol

4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol (PubChem CID 158104112) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol
PubChem CID158104112
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol
SMILESCc1cc(C2=Nc3cc(-c4ccc5nc(-c6ccc(OCCCN(C)C)c(C)c6)[nH]c5c4)ccc3C2)ccc1O
InChIInChI=1S/C34H34N4O2/c1-21-16-25(9-12-32(21)39)30-20-26-7-6-23(18-29(26)35-30)24-8-11-28-31(19-24)37-34(36-28)27-10-13-33(22(2)17-27)40-15-5-14-38(3)4/h6-13,16-19,39H,5,14-15,20H2,1-4H3,(H,36,37)
InChIKeyFPPVHVNAUAAPOS-UHFFFAOYSA-N
XLogP7.23
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Carm1-IN-3
CID 44622850
[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
5-tert-Butyl-2-{3-methyl-4-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenyl}-1H-benzoimidazole
CID 11189343
2-{2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-4,6-dimethyl-1H-1,3-benzodiazole
CID 11258459
({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl}methyl)urea
CID 135528873
3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one
CID 135567387
2-(4-(4-Carbamimidoylphenoxy)phenyl)-1H-benzo[D]imidazole-6-carboximidamide
CID 456167
2-(9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile
CID 16730353
2-(4-(2-(2-fluoro-6-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487323
2-(4-(2-(4-fluoro-2-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487347
2-(4-(2-(2-methoxyphenyl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487361
2-(6-(2-cyclopropylethoxy)-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile
CID 16112833

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol?
The IUPAC name of 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol (CID 158104112) is 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol.
What is the SMILES notation for 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol?
The canonical SMILES for 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol is Cc1cc(C2=Nc3cc(-c4ccc5nc(-c6ccc(OCCCN(C)C)c(C)c6)[nH]c5c4)ccc3C2)ccc1O.
What is the InChIKey of 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol?
The InChIKey is FPPVHVNAUAAPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2/c1-21-16-25(9-12-32(21)39)30-20-26-7-6-23(18-29(26)35-30)24-8-11-28-31(19-24)37-34(36-28)27-10-13-33(22(2)17-27)40-15-5-14-38(3)4/h6-13,16-19,39H,5,14-15,20H2,1-4H3,(H,36,37).
What are the key properties of 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol?
4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol has a molecular weight of 530.67 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2-methylphenol is sourced from PubChem (CID 158104112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).