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

C27H26N2O5 — CID 66869893

IUPAC[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCN2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C27H26N2O5/c1-18(30)33-25-9-5-7-23-22(25)14-15-29(23)27(31)19-10-12-20(13-11-19)32-17-21-16-28(2)24-6-3-4-8-26(24)34-21/h3-13,21H,14-17H2,1-2H3/t21-/m0/s1
InChIKeyRMCRFRZKOIXPRW-NRFANRHFSA-N
MW458.51 g/mol
LogP4.09
Rot. Bonds5

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

[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate (PubChem CID 66869893) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate.

Molecular Properties

Compound Name[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate
PubChem CID66869893
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCN2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C27H26N2O5/c1-18(30)33-25-9-5-7-23-22(25)14-15-29(23)27(31)19-10-12-20(13-11-19)32-17-21-16-28(2)24-6-3-4-8-26(24)34-21/h3-13,21H,14-17H2,1-2H3/t21-/m0/s1
InChIKeyRMCRFRZKOIXPRW-NRFANRHFSA-N
XLogP4.09
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
CID 66869859
[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate
CID 174481321
2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid
CID 10139183
[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-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate
CID 10185284
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
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
(Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal
CID 89293005
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
2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride
CID 86609831
2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67321023
2-[4-methyl-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67313260

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate?
The IUPAC name of [1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate (CID 66869893) is [1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate.
What is the SMILES notation for [1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate?
The canonical SMILES for [1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate is CC(=O)Oc1cccc2c1CCN2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1.
What is the InChIKey of [1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate?
The InChIKey is RMCRFRZKOIXPRW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18(30)33-25-9-5-7-23-22(25)14-15-29(23)27(31)19-10-12-20(13-11-19)32-17-21-16-28(2)24-6-3-4-8-26(24)34-21/h3-13,21H,14-17H2,1-2H3/t21-/m0/s1.
What are the key properties of [1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate?
[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate has a molecular weight of 458.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2,3-dihydroindol-4-yl] acetate is sourced from PubChem (CID 66869893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).