3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid

C16H9Cl2NO4S — CID 72975648

IUPAC3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1cccs1
InChIInChI=1S/C16H9Cl2NO4S/c17-7-4-10(18)13-9(14(16(22)23)19-11(13)5-7)6-8(15(20)21)12-2-1-3-24-12/h1-6,19H,(H,20,21)(H,22,23)
InChIKeyNDFGFTMXIPIQNG-UHFFFAOYSA-N
MW382.22 g/mol
LogP4.86
Rot. Bonds4

About 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid

3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 72975648) has the molecular formula C16H9Cl2NO4S and a molecular weight of 382.22 g/mol. Its IUPAC name is 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID72975648
Molecular FormulaC16H9Cl2NO4S
Molecular Weight382.22 g/mol
Exact Mass380.96
IUPAC Name3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1cccs1
InChIInChI=1S/C16H9Cl2NO4S/c17-7-4-10(18)13-9(14(16(22)23)19-11(13)5-7)6-8(15(20)21)12-2-1-3-24-12/h1-6,19H,(H,20,21)(H,22,23)
InChIKeyNDFGFTMXIPIQNG-UHFFFAOYSA-N
XLogP4.86
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 11351518
3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 72781687
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid
CID 11739826
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43169990
4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
CID 145316475
(Z)-3-(2,3-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 2361301
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 10669300
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid
CID 67555890

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid (CID 72975648) is 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid is O=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1cccs1.
What is the InChIKey of 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is NDFGFTMXIPIQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO4S/c17-7-4-10(18)13-9(14(16(22)23)19-11(13)5-7)6-8(15(20)21)12-2-1-3-24-12/h1-6,19H,(H,20,21)(H,22,23).
What are the key properties of 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid?
3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 382.22 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 72975648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).