(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid

C18H17NO5S — CID 1347643

IUPAC(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C18H17NO5S/c1-24-16-8-6-13(7-9-18(20)21)12-17(16)25(22,23)19-11-10-14-4-2-3-5-15(14)19/h2-9,12H,10-11H2,1H3,(H,20,21)/b9-7+
InChIKeyPBPUTEGLEQSTHM-VQHVLOKHSA-N
MW359.40 g/mol
LogP2.54
Rot. Bonds5

About (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 1347643) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID1347643
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C18H17NO5S/c1-24-16-8-6-13(7-9-18(20)21)12-17(16)25(22,23)19-11-10-14-4-2-3-5-15(14)19/h2-9,12H,10-11H2,1H3,(H,20,21)/b9-7+
InChIKeyPBPUTEGLEQSTHM-VQHVLOKHSA-N
XLogP2.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-2-methylindoline
CID 2989329
(2E)-3-(3-(2,3-dihydro-1H-indole-1-sulfonyl)-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 1042485
5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-methoxybenzoic acid
CID 832238
(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid
CID 1336904
1-[(2-Methoxy-5-methylphenyl)sulfonyl]-2-methylindoline
CID 2956783
N-(4-fluorophenyl)-N-[(2-methoxy-5-methylphenyl)sulfonyl]glycine
CID 2981035
4-(5-{[ethyl(4-methoxyphenyl)amino]sulfonyl}-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid
CID 3239216
(2E)-3-[4-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-3-methoxyphenyl]acrylic acid
CID 5827280
(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 1542408
4-[5-[(4-Methoxyphenyl)-methylsulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 16008555
1-(2,5-Dimethoxy-benzenesulfonyl)-2,3-dihydro-1H-indole
CID 653531
N-[(2-methoxy-5-methylphenyl)sulfonyl]-N-(4-methylphenyl)glycine
CID 838667

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid (CID 1347643) is (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is PBPUTEGLEQSTHM-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-24-16-8-6-13(7-9-18(20)21)12-17(16)25(22,23)19-11-10-14-4-2-3-5-15(14)19/h2-9,12H,10-11H2,1H3,(H,20,21)/b9-7+.
What are the key properties of (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 359.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 1347643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).