[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate

C23H25N3O4 — CID 118902012

IUPAC[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
SMILESCCn1c2ccc(/C(CCC3CCC3)=N/OC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H25N3O4/c1-3-25-22-11-8-17(21(24-30-15(2)27)10-7-16-5-4-6-16)13-19(22)20-14-18(26(28)29)9-12-23(20)25/h8-9,11-14,16H,3-7,10H2,1-2H3/b24-21+
InChIKeyYVLKCWYXOZDCMS-DARPEHSRSA-N
MW407.47 g/mol
LogP5.57
Rot. Bonds7

About [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate

[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate (PubChem CID 118902012) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
PubChem CID118902012
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
SMILESCCn1c2ccc(/C(CCC3CCC3)=N/OC(C)=O)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H25N3O4/c1-3-25-22-11-8-17(21(24-30-15(2)27)10-7-16-5-4-6-16)13-19(22)20-14-18(26(28)29)9-12-23(20)25/h8-9,11-14,16H,3-7,10H2,1-2H3/b24-21+
InChIKeyYVLKCWYXOZDCMS-DARPEHSRSA-N
XLogP5.57
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate?
The IUPAC name of [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate (CID 118902012) is [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate.
What is the SMILES notation for [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate?
The canonical SMILES for [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate is CCn1c2ccc(/C(CCC3CCC3)=N/OC(C)=O)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate?
The InChIKey is YVLKCWYXOZDCMS-DARPEHSRSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-25-22-11-8-17(21(24-30-15(2)27)10-7-16-5-4-6-16)13-19(22)20-14-18(26(28)29)9-12-23(20)25/h8-9,11-14,16H,3-7,10H2,1-2H3/b24-21+.
What are the key properties of [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate?
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate has a molecular weight of 407.47 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate is sourced from PubChem (CID 118902012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).