2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole

C27H28N2O — CID 10500955

IUPAC2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1cccc(C2=NC(C)(C)CO2)c1-c1cccc2c1N(Cc1ccccc1)CC2
InChIInChI=1S/C27H28N2O/c1-19-9-7-14-23(26-28-27(2,3)18-30-26)24(19)22-13-8-12-21-15-16-29(25(21)22)17-20-10-5-4-6-11-20/h4-14H,15-18H2,1-3H3
InChIKeyXKQASUUNBCAQCU-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.78
Rot. Bonds4

About 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 10500955) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID10500955
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1cccc(C2=NC(C)(C)CO2)c1-c1cccc2c1N(Cc1ccccc1)CC2
InChIInChI=1S/C27H28N2O/c1-19-9-7-14-23(26-28-27(2,3)18-30-26)24(19)22-13-8-12-21-15-16-29(25(21)22)17-20-10-5-4-6-11-20/h4-14H,15-18H2,1-3H3
InChIKeyXKQASUUNBCAQCU-UHFFFAOYSA-N
XLogP5.78
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 10500955) is 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole is Cc1cccc(C2=NC(C)(C)CO2)c1-c1cccc2c1N(Cc1ccccc1)CC2.
What is the InChIKey of 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is XKQASUUNBCAQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-19-9-7-14-23(26-28-27(2,3)18-30-26)24(19)22-13-8-12-21-15-16-29(25(21)22)17-20-10-5-4-6-11-20/h4-14H,15-18H2,1-3H3.
What are the key properties of 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 396.53 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 10500955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).