2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid

C28H25NO5 — CID 135030594

IUPAC2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(OC[C@H]2COc3ccccc32)cccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIInChI=1S/C28H25NO5/c1-17-20(10-7-13-25(17)33-15-19-16-34-26-12-6-4-8-21(19)26)28(32)29-18(2)23(14-27(30)31)22-9-3-5-11-24(22)29/h3-13,19H,14-16H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyPTOJJOCOZUZKPB-IBGZPJMESA-N
MW455.51 g/mol
LogP5.13
Rot. Bonds6

About 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid

2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 135030594) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
PubChem CID135030594
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(OC[C@H]2COc3ccccc32)cccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIInChI=1S/C28H25NO5/c1-17-20(10-7-13-25(17)33-15-19-16-34-26-12-6-4-8-21(19)26)28(32)29-18(2)23(14-27(30)31)22-9-3-5-11-24(22)29/h3-13,19H,14-16H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyPTOJJOCOZUZKPB-IBGZPJMESA-N
XLogP5.13
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid with MolForge

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Related Compounds

[1-[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
CID 69052556
2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid
CID 58740948
2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-5-methylbenzoic acid
CID 79218339
2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10227894
2-[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 10299717
2-chloro-6-(2,3-dihydro-1-benzofuran-3-ylmethoxy)benzoic acid
CID 114320330
1-[2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-4-fluorophenyl]ethanone
CID 79218922
4-[(2,3-dimethylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 103432382
(1S)-1-[2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]propan-1-amine
CID 79218494
2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate
CID 115547763
3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzofuran
CID 81005013
[3-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-6-methyl-2-pyridinyl]methanol
CID 79229392

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid (CID 135030594) is 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid is Cc1c(OC[C@H]2COc3ccccc32)cccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is PTOJJOCOZUZKPB-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25NO5/c1-17-20(10-7-13-25(17)33-15-19-16-34-26-12-6-4-8-21(19)26)28(32)29-18(2)23(14-27(30)31)22-9-3-5-11-24(22)29/h3-13,19H,14-16H2,1-2H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 135030594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).