2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate

C30H30N2O5 — CID 10185284

IUPAC2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1cccc2c1cc(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C30H30N2O5/c1-20-17-26-22(15-16-35-21(2)33)7-6-9-27(26)32(20)30(34)23-11-13-24(14-12-23)36-19-25-18-31(3)28-8-4-5-10-29(28)37-25/h4-14,17,25H,15-16,18-19H2,1-3H3/t25-/m0/s1
InChIKeyUVJBPACYKZLRPT-VWLOTQADSA-N
MW498.58 g/mol
LogP5.02
Rot. Bonds7

About 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate

2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate (PubChem CID 10185284) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate
PubChem CID10185284
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1cccc2c1cc(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C30H30N2O5/c1-20-17-26-22(15-16-35-21(2)33)7-6-9-27(26)32(20)30(34)23-11-13-24(14-12-23)36-19-25-18-31(3)28-8-4-5-10-29(28)37-25/h4-14,17,25H,15-16,18-19H2,1-3H3/t25-/m0/s1
InChIKeyUVJBPACYKZLRPT-VWLOTQADSA-N
XLogP5.02
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate?
The IUPAC name of 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate (CID 10185284) is 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate?
The canonical SMILES for 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate is CC(=O)OCCc1cccc2c1cc(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1.
What is the InChIKey of 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate?
The InChIKey is UVJBPACYKZLRPT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-20-17-26-22(15-16-35-21(2)33)7-6-9-27(26)32(20)30(34)23-11-13-24(14-12-23)36-19-25-18-31(3)28-8-4-5-10-29(28)37-25/h4-14,17,25H,15-16,18-19H2,1-3H3/t25-/m0/s1.
What are the key properties of 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate?
2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate has a molecular weight of 498.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate is sourced from PubChem (CID 10185284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).