(4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid

C15H15ClN2O3 — CID 69259423

IUPAC(4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid
SMILESO=C1Nc2cc(Cl)ccc2/C1=C1/CCCN(C(=O)O)CC1
InChIInChI=1S/C15H15ClN2O3/c16-10-3-4-11-12(8-10)17-14(19)13(11)9-2-1-6-18(7-5-9)15(20)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,20,21)/b13-9+
InChIKeyGTWYPGPGNYWPPU-UKTHLTGXSA-N
MW306.75 g/mol
LogP3.21
Rot. Bonds

About (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid

(4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid (PubChem CID 69259423) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid
PubChem CID69259423
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name(4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid
SMILESO=C1Nc2cc(Cl)ccc2/C1=C1/CCCN(C(=O)O)CC1
InChIInChI=1S/C15H15ClN2O3/c16-10-3-4-11-12(8-10)17-14(19)13(11)9-2-1-6-18(7-5-9)15(20)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,20,21)/b13-9+
InChIKeyGTWYPGPGNYWPPU-UKTHLTGXSA-N
XLogP3.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid?
The IUPAC name of (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid (CID 69259423) is (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid.
What is the SMILES notation for (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid?
The canonical SMILES for (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid is O=C1Nc2cc(Cl)ccc2/C1=C1/CCCN(C(=O)O)CC1.
What is the InChIKey of (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid?
The InChIKey is GTWYPGPGNYWPPU-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-10-3-4-11-12(8-10)17-14(19)13(11)9-2-1-6-18(7-5-9)15(20)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,20,21)/b13-9+.
What are the key properties of (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid?
(4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(6-chloro-2-oxo-1H-indol-3-ylidene)azepane-1-carboxylic acid is sourced from PubChem (CID 69259423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).