3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

C27H26N2O2 — CID 4177081

IUPAC3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESCOc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C27H26N2O2/c1-16-25(19-9-5-7-11-22(19)28-16)27(21-14-13-18(30-3)15-24(21)31-4)26-17(2)29-23-12-8-6-10-20(23)26/h5-15,27-29H,1-4H3
InChIKeyWDAWAWRJDQRFNS-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.46
Rot. Bonds5

About 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (PubChem CID 4177081) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
PubChem CID4177081
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESCOc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C27H26N2O2/c1-16-25(19-9-5-7-11-22(19)28-16)27(21-14-13-18(30-3)15-24(21)31-4)26-17(2)29-23-12-8-6-10-20(23)26/h5-15,27-29H,1-4H3
InChIKeyWDAWAWRJDQRFNS-UHFFFAOYSA-N
XLogP6.46
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (CID 4177081) is 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is COc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The InChIKey is WDAWAWRJDQRFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-16-25(19-9-5-7-11-22(19)28-16)27(21-14-13-18(30-3)15-24(21)31-4)26-17(2)29-23-12-8-6-10-20(23)26/h5-15,27-29H,1-4H3.
What are the key properties of 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole has a molecular weight of 410.52 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 4177081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).