3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole

C76H61N3O3 — CID 162130273

IUPAC3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole
SMILESCOc1ccc(-n2c(-c3ccccc3)c(Cc3ccccc3)c3ccccc32)cc1.COc1ccc(-n2c(-c3ccccc3)cc3ccccc32)cc1.Oc1ccc(-n2c(-c3ccccc3)c(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H23NO.C27H21NO.C21H17NO/c1-30-24-18-16-23(17-19-24)29-27-15-9-8-14-25(27)26(20-21-10-4-2-5-11-21)28(29)22-12-6-3-7-13-22;29-23-17-15-22(16-18-23)28-26-14-8-7-13-24(26)25(19-20-9-3-1-4-10-20)27(28)21-11-5-2-6-12-21;1-23-19-13-11-18(12-14-19)22-20-10-6-5-9-17(20)15-21(22)16-7-3-2-4-8-16/h2-19H,20H2,1H3;1-18,29H,19H2;2-15H,1H3
InChIKeyZIONJDRTOPVMPI-UHFFFAOYSA-N
MW1064.34 g/mol
LogP18.80
Rot. Bonds12

About 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole

3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole (PubChem CID 162130273) has the molecular formula C76H61N3O3 and a molecular weight of 1064.34 g/mol. Its IUPAC name is 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole.

Molecular Properties

Compound Name3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole
PubChem CID162130273
Molecular FormulaC76H61N3O3
Molecular Weight1064.34 g/mol
Exact Mass1063.47
IUPAC Name3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole
SMILESCOc1ccc(-n2c(-c3ccccc3)c(Cc3ccccc3)c3ccccc32)cc1.COc1ccc(-n2c(-c3ccccc3)cc3ccccc32)cc1.Oc1ccc(-n2c(-c3ccccc3)c(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H23NO.C27H21NO.C21H17NO/c1-30-24-18-16-23(17-19-24)29-27-15-9-8-14-25(27)26(20-21-10-4-2-5-11-21)28(29)22-12-6-3-7-13-22;29-23-17-15-22(16-18-23)28-26-14-8-7-13-24(26)25(19-20-9-3-1-4-10-20)27(28)21-11-5-2-6-12-21;1-23-19-13-11-18(12-14-19)22-20-10-6-5-9-17(20)15-21(22)16-7-3-2-4-8-16/h2-19H,20H2,1H3;1-18,29H,19H2;2-15H,1H3
InChIKeyZIONJDRTOPVMPI-UHFFFAOYSA-N
XLogP18.80
TPSA53.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.34
LogP ≤ 518.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indole_3yl_alk_B(1)', 'substructure': 'N/A'}

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Related Compounds

9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910
3-methoxy-1-(4-methoxyphenyl)-2-naphthalen-2-ylindole
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1-(4-methoxyphenyl)-2-methyl-3-phenylindole
CID 102459165
3-benzoyl-1-(4-methoxyphenyl)-2-phenylquinolin-4-one
CID 166439002
2-(4-methoxyphenyl)-1-(4-methylphenyl)-3,5-diphenylpyrrole
CID 12995302
1,2-bis(4-methylphenyl)indole
CID 151814608
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
3-hydroxy-1-(4-methoxyphenyl)quinolin-2-one
CID 140970646
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648
N-benzyl-5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7307045
1-(4-methoxyphenyl)indole-2-carbaldehyde
CID 139887469
1-(methoxymethyl)-2-(4-methoxyphenyl)indole
CID 177434796

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole?
The IUPAC name of 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole (CID 162130273) is 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole.
What is the SMILES notation for 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole?
The canonical SMILES for 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole is COc1ccc(-n2c(-c3ccccc3)c(Cc3ccccc3)c3ccccc32)cc1.COc1ccc(-n2c(-c3ccccc3)cc3ccccc32)cc1.Oc1ccc(-n2c(-c3ccccc3)c(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole?
The InChIKey is ZIONJDRTOPVMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO.C27H21NO.C21H17NO/c1-30-24-18-16-23(17-19-24)29-27-15-9-8-14-25(27)26(20-21-10-4-2-5-11-21)28(29)22-12-6-3-7-13-22;29-23-17-15-22(16-18-23)28-26-14-8-7-13-24(26)25(19-20-9-3-1-4-10-20)27(28)21-11-5-2-6-12-21;1-23-19-13-11-18(12-14-19)22-20-10-6-5-9-17(20)15-21(22)16-7-3-2-4-8-16/h2-19H,20H2,1H3;1-18,29H,19H2;2-15H,1H3.
What are the key properties of 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole?
3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole has a molecular weight of 1064.34 g/mol, XLogP of 18.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-methoxyphenyl)-2-phenylindole;4-(3-benzyl-2-phenylindol-1-yl)phenol;1-(4-methoxyphenyl)-2-phenylindole is sourced from PubChem (CID 162130273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).