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

C16H9Cl2NO5 — CID 11257086

IUPAC3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccoc1
InChIInChI=1S/C16H9Cl2NO5/c17-8-3-11(18)13-10(14(16(22)23)19-12(13)4-8)5-9(15(20)21)7-1-2-24-6-7/h1-6,19H,(H,20,21)(H,22,23)/b9-5+
InChIKeyMSFUZAMPTKIWRH-WEVVVXLNSA-N
MW366.16 g/mol
LogP4.39
Rot. Bonds4

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

3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 11257086) has the molecular formula C16H9Cl2NO5 and a molecular weight of 366.16 g/mol. Its IUPAC name is 3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID11257086
Molecular FormulaC16H9Cl2NO5
Molecular Weight366.16 g/mol
Exact Mass364.99
IUPAC Name3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccoc1
InChIInChI=1S/C16H9Cl2NO5/c17-8-3-11(18)13-10(14(16(22)23)19-12(13)4-8)5-9(15(20)21)7-1-2-24-6-7/h1-6,19H,(H,20,21)(H,22,23)/b9-5+
InChIKeyMSFUZAMPTKIWRH-WEVVVXLNSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid (CID 11257086) is 3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid is O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccoc1.
What is the InChIKey of 3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is MSFUZAMPTKIWRH-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H9Cl2NO5/c17-8-3-11(18)13-10(14(16(22)23)19-12(13)4-8)5-9(15(20)21)7-1-2-24-6-7/h1-6,19H,(H,20,21)(H,22,23)/b9-5+.
What are the key properties of 3-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
3-[(E)-2-carboxy-2-(furan-3-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-[(E)-2-carboxy-2-(furan-3-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11257086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).