[1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate

C29H28N2O6 — CID 66869859

IUPAC[1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
SMILESCOc1ccc2c(c1)N(C)C[C@@H](COc1ccc(C(=O)n3c(C)cc4c(OC(C)=O)cccc43)cc1)O2
InChIInChI=1S/C29H28N2O6/c1-18-14-24-25(6-5-7-27(24)36-19(2)32)31(18)29(33)20-8-10-21(11-9-20)35-17-23-16-30(3)26-15-22(34-4)12-13-28(26)37-23/h5-15,23H,16-17H2,1-4H3/t23-/m0/s1
InChIKeyHBUNUFJUUQSJRI-QHCPKHFHSA-N
MW500.55 g/mol
LogP4.85
Rot. Bonds6

About [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate

[1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate (PubChem CID 66869859) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate.

Molecular Properties

Compound Name[1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
PubChem CID66869859
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name[1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
SMILESCOc1ccc2c(c1)N(C)C[C@@H](COc1ccc(C(=O)n3c(C)cc4c(OC(C)=O)cccc43)cc1)O2
InChIInChI=1S/C29H28N2O6/c1-18-14-24-25(6-5-7-27(24)36-19(2)32)31(18)29(33)20-8-10-21(11-9-20)35-17-23-16-30(3)26-15-22(34-4)12-13-28(26)37-23/h5-15,23H,16-17H2,1-4H3/t23-/m0/s1
InChIKeyHBUNUFJUUQSJRI-QHCPKHFHSA-N
XLogP4.85
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
CID 66869508
2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10278649
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
2-[1-[4-[[(2S)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10116922
[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
CID 69052556
2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide
CID 10119944
2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10185382
[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate
CID 66869893
benzyl 2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetate
CID 10281574
2-[5-methoxy-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10301345
2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10297072
3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid
CID 10163089

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
The IUPAC name of [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate (CID 66869859) is [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate.
What is the SMILES notation for [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
The canonical SMILES for [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate is COc1ccc2c(c1)N(C)C[C@@H](COc1ccc(C(=O)n3c(C)cc4c(OC(C)=O)cccc43)cc1)O2.
What is the InChIKey of [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
The InChIKey is HBUNUFJUUQSJRI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-18-14-24-25(6-5-7-27(24)36-19(2)32)31(18)29(33)20-8-10-21(11-9-20)35-17-23-16-30(3)26-15-22(34-4)12-13-28(26)37-23/h5-15,23H,16-17H2,1-4H3/t23-/m0/s1.
What are the key properties of [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
[1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate has a molecular weight of 500.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate is sourced from PubChem (CID 66869859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).