3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

C26H22F2N2O — CID 4127750

IUPAC3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1ccc(OC(F)F)cc1)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C26H22F2N2O/c1-15-23(19-7-3-5-9-21(19)29-15)25(17-11-13-18(14-12-17)31-26(27)28)24-16(2)30-22-10-6-4-8-20(22)24/h3-14,25-26,29-30H,1-2H3
InChIKeyYVKKNNVBUCZZPH-UHFFFAOYSA-N
MW416.47 g/mol
LogP7.05
Rot. Bonds5

About 3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (PubChem CID 4127750) has the molecular formula C26H22F2N2O and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
PubChem CID4127750
Molecular FormulaC26H22F2N2O
Molecular Weight416.47 g/mol
Exact Mass416.17
IUPAC Name3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1ccc(OC(F)F)cc1)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C26H22F2N2O/c1-15-23(19-7-3-5-9-21(19)29-15)25(17-11-13-18(14-12-17)31-26(27)28)24-16(2)30-22-10-6-4-8-20(22)24/h3-14,25-26,29-30H,1-2H3
InChIKeyYVKKNNVBUCZZPH-UHFFFAOYSA-N
XLogP7.05
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (CID 4127750) is 3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1C(c1ccc(OC(F)F)cc1)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The InChIKey is YVKKNNVBUCZZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O/c1-15-23(19-7-3-5-9-21(19)29-15)25(17-11-13-18(14-12-17)31-26(27)28)24-16(2)30-22-10-6-4-8-20(22)24/h3-14,25-26,29-30H,1-2H3.
What are the key properties of 3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole has a molecular weight of 416.47 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 4127750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).