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

C27H28N2O2 — CID 10835505

IUPAC2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1ccc(C2=NC(C)(C)CO2)c(-c2cccc3c2N(Cc2ccccc2)CC3)c1
InChIInChI=1S/C27H28N2O2/c1-27(2)18-31-26(28-27)23-13-12-21(30-3)16-24(23)22-11-7-10-20-14-15-29(25(20)22)17-19-8-5-4-6-9-19/h4-13,16H,14-15,17-18H2,1-3H3
InChIKeyTYLKTWUQJPQGRP-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.48
Rot. Bonds5

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

2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 10835505) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID10835505
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1ccc(C2=NC(C)(C)CO2)c(-c2cccc3c2N(Cc2ccccc2)CC3)c1
InChIInChI=1S/C27H28N2O2/c1-27(2)18-31-26(28-27)23-13-12-21(30-3)16-24(23)22-11-7-10-20-14-15-29(25(20)22)17-19-8-5-4-6-9-19/h4-13,16H,14-15,17-18H2,1-3H3
InChIKeyTYLKTWUQJPQGRP-UHFFFAOYSA-N
XLogP5.48
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 10835505) is 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole is COc1ccc(C2=NC(C)(C)CO2)c(-c2cccc3c2N(Cc2ccccc2)CC3)c1.
What is the InChIKey of 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is TYLKTWUQJPQGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-27(2)18-31-26(28-27)23-13-12-21(30-3)16-24(23)22-11-7-10-20-14-15-29(25(20)22)17-19-8-5-4-6-9-19/h4-13,16H,14-15,17-18H2,1-3H3.
What are the key properties of 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 412.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzyl-2,3-dihydroindol-7-yl)-4-methoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 10835505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).