(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid

C18H13Cl2NO5S — CID 18450061

IUPAC(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)c(/C=C/C(=O)O)cn2S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2NO5S/c1-26-12-3-6-17-14(8-12)11(2-7-18(22)23)10-21(17)27(24,25)13-4-5-15(19)16(20)9-13/h2-10H,1H3,(H,22,23)/b7-2+
InChIKeyJPRLBJBPHBPBNK-FARCUNLSSA-N
MW426.28 g/mol
LogP4.29
Rot. Bonds5

About (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid

(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid (PubChem CID 18450061) has the molecular formula C18H13Cl2NO5S and a molecular weight of 426.28 g/mol. Its IUPAC name is (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid
PubChem CID18450061
Molecular FormulaC18H13Cl2NO5S
Molecular Weight426.28 g/mol
Exact Mass424.99
IUPAC Name(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)c(/C=C/C(=O)O)cn2S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2NO5S/c1-26-12-3-6-17-14(8-12)11(2-7-18(22)23)10-21(17)27(24,25)13-4-5-15(19)16(20)9-13/h2-10H,1H3,(H,22,23)/b7-2+
InChIKeyJPRLBJBPHBPBNK-FARCUNLSSA-N
XLogP4.29
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 69116646
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
CID 102196401
(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid
CID 58843137
(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine
CID 22394701
3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal
CID 89159769
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid (CID 18450061) is (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid is COc1ccc2c(c1)c(/C=C/C(=O)O)cn2S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid?
The InChIKey is JPRLBJBPHBPBNK-FARCUNLSSA-N. The full InChI is InChI=1S/C18H13Cl2NO5S/c1-26-12-3-6-17-14(8-12)11(2-7-18(22)23)10-21(17)27(24,25)13-4-5-15(19)16(20)9-13/h2-10H,1H3,(H,22,23)/b7-2+.
What are the key properties of (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid?
(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid has a molecular weight of 426.28 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 18450061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).