(E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid

C26H27NO6S — CID 10227728

IUPAC(E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
SMILESCCN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1)CCC2)S(=O)(=O)c1ccc(C)o1
InChIInChI=1S/C26H27NO6S/c1-3-27(34(30,31)26-14-7-18(2)33-26)23-15-21-5-4-6-22(21)16-24(23)32-17-20-10-8-19(9-11-20)12-13-25(28)29/h7-16H,3-6,17H2,1-2H3,(H,28,29)/b13-12+
InChIKeyZJBQBCGHDPJJBL-OUKQBFOZSA-N
MW481.57 g/mol
LogP4.97
Rot. Bonds9

About (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 10227728) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
PubChem CID10227728
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name(E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
SMILESCCN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1)CCC2)S(=O)(=O)c1ccc(C)o1
InChIInChI=1S/C26H27NO6S/c1-3-27(34(30,31)26-14-7-18(2)33-26)23-15-21-5-4-6-22(21)16-24(23)32-17-20-10-8-19(9-11-20)12-13-25(28)29/h7-16H,3-6,17H2,1-2H3,(H,28,29)/b13-12+
InChIKeyZJBQBCGHDPJJBL-OUKQBFOZSA-N
XLogP4.97
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid 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

sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
CID 58398389
(E)-3-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 143493108
potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 173001297
(E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
CID 10143255
(E)-3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid
CID 10119969
3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid
CID 66623081
4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
CID 11983404
(E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 163847843
(E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid
CID 148697182
4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid
CID 11983647
3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 69206508
(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
CID 155168329

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (CID 10227728) is (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is CCN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1)CCC2)S(=O)(=O)c1ccc(C)o1.
What is the InChIKey of (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is ZJBQBCGHDPJJBL-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-3-27(34(30,31)26-14-7-18(2)33-26)23-15-21-5-4-6-22(21)16-24(23)32-17-20-10-8-19(9-11-20)12-13-25(28)29/h7-16H,3-6,17H2,1-2H3,(H,28,29)/b13-12+.
What are the key properties of (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 481.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10227728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).