3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid

C16H9Cl2NO5 — CID 72781687

IUPAC3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccco1
InChIInChI=1S/C16H9Cl2NO5/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)
InChIKeyGHAGAHXHDKXFIL-UHFFFAOYSA-N
MW366.16 g/mol
LogP4.39
Rot. Bonds4

About 3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid

3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 72781687) has the molecular formula C16H9Cl2NO5 and a molecular weight of 366.16 g/mol. Its IUPAC name is 3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID72781687
Molecular FormulaC16H9Cl2NO5
Molecular Weight366.16 g/mol
Exact Mass364.99
IUPAC Name3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccco1
InChIInChI=1S/C16H9Cl2NO5/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)
InChIKeyGHAGAHXHDKXFIL-UHFFFAOYSA-N
XLogP4.39
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 54.39
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-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
CID 72975648
4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
CID 145316475
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730
4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid
CID 11739826
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
5,7-dichloro-4-oxo-1H-quinoline-2-carboxylic acid
CID 1779
3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid
CID 67555890
3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638003
4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 10669300
4,6-dichloro-3-[(E)-(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
CID 10251260
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638011

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid (CID 72781687) is 3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid is O=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccco1.
What is the InChIKey of 3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is GHAGAHXHDKXFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO5/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-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 366.16 g/mol, XLogP of 4.39, 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-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 72781687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).