2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

C27H23NO5 — CID 10297072

IUPAC2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2Cc3ccccc3O2)cc1
InChIInChI=1S/C27H23NO5/c1-17-13-23-19(15-26(29)30)6-4-7-24(23)28(17)27(31)18-9-11-21(12-10-18)32-16-22-14-20-5-2-3-8-25(20)33-22/h2-13,22H,14-16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyPUNPVQHDYGWYHY-QFIPXVFZSA-N
MW441.48 g/mol
LogP4.65
Rot. Bonds6

About 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (PubChem CID 10297072) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
PubChem CID10297072
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2Cc3ccccc3O2)cc1
InChIInChI=1S/C27H23NO5/c1-17-13-23-19(15-26(29)30)6-4-7-24(23)28(17)27(31)18-9-11-21(12-10-18)32-16-22-14-20-5-2-3-8-25(20)33-22/h2-13,22H,14-16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyPUNPVQHDYGWYHY-QFIPXVFZSA-N
XLogP4.65
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid with MolForge

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Related Compounds

Mrl24
CID 9958543
4-(3-(9H-carbazol-9-yl)-2-hydroxypropoxy)benzoic acid
CID 2771946
Mrl20
CID 10143056
{1-[4-(7-Fluoro-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-2-ylmethoxy)-benzoyl]-2-methyl-1H-indol-4-yl}-acetic acid
CID 10206535
2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10208548
2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-2-methyl-propionic acid
CID 10230642
2-{3-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10279905
Ono-AE3-237
CID 10227892
{2-Methyl-1-[4-(4-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-2-ylmethoxy)-benzoyl]-1H-indol-4-yl}-acetic acid
CID 10116114
2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10116116
2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
CID 10117702
(R)-2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10119125

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (CID 10297072) is 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2Cc3ccccc3O2)cc1.
What is the InChIKey of 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The InChIKey is PUNPVQHDYGWYHY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23NO5/c1-17-13-23-19(15-26(29)30)6-4-7-24(23)28(17)27(31)18-9-11-21(12-10-18)32-16-22-14-20-5-2-3-8-25(20)33-22/h2-13,22H,14-16H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid has a molecular weight of 441.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is sourced from PubChem (CID 10297072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).