(3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid

C20H21NO4 — CID 875062

IUPAC(3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid
SMILESCn1cc(/C=C(\C(=O)O)C(C(=O)O)=C2CCCCC2)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-21-12-14(15-9-5-6-10-17(15)21)11-16(19(22)23)18(20(24)25)13-7-3-2-4-8-13/h5-6,9-12H,2-4,7-8H2,1H3,(H,22,23)(H,24,25)/b16-11-
InChIKeyVFWPAHUMBGIQIX-WJDWOHSUSA-N
MW339.39 g/mol
LogP3.99
Rot. Bonds4

About (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid

(3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid (PubChem CID 875062) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid.

Molecular Properties

Compound Name(3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid
PubChem CID875062
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid
SMILESCn1cc(/C=C(\C(=O)O)C(C(=O)O)=C2CCCCC2)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-21-12-14(15-9-5-6-10-17(15)21)11-16(19(22)23)18(20(24)25)13-7-3-2-4-8-13/h5-6,9-12H,2-4,7-8H2,1H3,(H,22,23)(H,24,25)/b16-11-
InChIKeyVFWPAHUMBGIQIX-WJDWOHSUSA-N
XLogP3.99
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
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 (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid?
The IUPAC name of (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid (CID 875062) is (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid.
What is the SMILES notation for (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid?
The canonical SMILES for (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid is Cn1cc(/C=C(\C(=O)O)C(C(=O)O)=C2CCCCC2)c2ccccc21.
What is the InChIKey of (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid?
The InChIKey is VFWPAHUMBGIQIX-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H21NO4/c1-21-12-14(15-9-5-6-10-17(15)21)11-16(19(22)23)18(20(24)25)13-7-3-2-4-8-13/h5-6,9-12H,2-4,7-8H2,1H3,(H,22,23)(H,24,25)/b16-11-.
What are the key properties of (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid?
(3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid has a molecular weight of 339.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-cyclohexylidene-3-[(1-methylindol-3-yl)methylidene]butanedioic acid is sourced from PubChem (CID 875062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).