(E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid

C18H16ClNO5S — CID 167932004

IUPAC(E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccc(Cl)cc21
InChIInChI=1S/C18H16ClNO5S/c1-25-16-6-2-12(3-7-18(21)22)10-17(16)26(23,24)20-9-8-13-4-5-14(19)11-15(13)20/h2-7,10-11H,8-9H2,1H3,(H,21,22)/b7-3+
InChIKeyIMLOUUSILPXLGO-XVNBXDOJSA-N
MW393.85 g/mol
LogP3.20
Rot. Bonds5

About (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 167932004) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID167932004
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Name(E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccc(Cl)cc21
InChIInChI=1S/C18H16ClNO5S/c1-25-16-6-2-12(3-7-18(21)22)10-17(16)26(23,24)20-9-8-13-4-5-14(19)11-15(13)20/h2-7,10-11H,8-9H2,1H3,(H,21,22)/b7-3+
InChIKeyIMLOUUSILPXLGO-XVNBXDOJSA-N
XLogP3.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.20
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

3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 16642404
methyl 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carboxylate
CID 68695985
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
CID 86621011
(4-chlorophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667182
(Z)-3-[3-[[5-chloro-2-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 97455092
(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221
2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 3893951
1-(2-methoxy-5-methylphenyl)sulfonyl-6-pyrrolidin-1-yl-2,3-dihydroindole
CID 110315931
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 2646231

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid (CID 167932004) is (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccc(Cl)cc21.
What is the InChIKey of (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is IMLOUUSILPXLGO-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-25-16-6-2-12(3-7-18(21)22)10-17(16)26(23,24)20-9-8-13-4-5-14(19)11-15(13)20/h2-7,10-11H,8-9H2,1H3,(H,21,22)/b7-3+.
What are the key properties of (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 393.85 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 167932004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).