[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate

C27H23NO5 — CID 69052556

IUPAC[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1cc(C)n2C(=O)c1ccc(OC[C@@H]2COc3ccccc32)cc1
InChIInChI=1S/C27H23NO5/c1-17-14-23-24(7-5-9-26(23)33-18(2)29)28(17)27(30)19-10-12-21(13-11-19)31-15-20-16-32-25-8-4-3-6-22(20)25/h3-14,20H,15-16H2,1-2H3/t20-/m1/s1
InChIKeyUTUSVLJOTIHLTC-HXUWFJFHSA-N
MW441.48 g/mol
LogP5.12
Rot. Bonds5

About [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate

[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate (PubChem CID 69052556) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate.

Molecular Properties

Compound Name[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
PubChem CID69052556
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1cc(C)n2C(=O)c1ccc(OC[C@@H]2COc3ccccc32)cc1
InChIInChI=1S/C27H23NO5/c1-17-14-23-24(7-5-9-26(23)33-18(2)29)28(17)27(30)19-10-12-21(13-11-19)31-15-20-16-32-25-8-4-3-6-22(20)25/h3-14,20H,15-16H2,1-2H3/t20-/m1/s1
InChIKeyUTUSVLJOTIHLTC-HXUWFJFHSA-N
XLogP5.12
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[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)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10297072
2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 22939064
2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
CID 135030594
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
1-[2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-4-fluorophenyl]ethanone
CID 79218922
2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10162431
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
2-chloro-5-(2,3-dihydro-1-benzofuran-3-ylmethoxy)benzoic acid
CID 106500778
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
[4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]methanamine
CID 79227118

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
The IUPAC name of [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate (CID 69052556) is [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate.
What is the SMILES notation for [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
The canonical SMILES for [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate is CC(=O)Oc1cccc2c1cc(C)n2C(=O)c1ccc(OC[C@@H]2COc3ccccc32)cc1.
What is the InChIKey of [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
The InChIKey is UTUSVLJOTIHLTC-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H23NO5/c1-17-14-23-24(7-5-9-26(23)33-18(2)29)28(17)27(30)19-10-12-21(13-11-19)31-15-20-16-32-25-8-4-3-6-22(20)25/h3-14,20H,15-16H2,1-2H3/t20-/m1/s1.
What are the key properties of [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate?
[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate has a molecular weight of 441.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate is sourced from PubChem (CID 69052556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).