[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate

C35H30N2O3 — CID 58122005

IUPAC[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCC#Cc3ccccc3)=N/OC(C)=O)ccc21
InChIInChI=1S/C35H30N2O3/c1-4-37-33-20-18-27(32(36-40-25(3)38)17-11-9-15-26-13-6-5-7-14-26)22-30(33)31-23-28(19-21-34(31)37)35(39)29-16-10-8-12-24(29)2/h5-8,10,12-14,16,18-23H,4,11,17H2,1-3H3/b36-32+
InChIKeyJOIPMTKOHLJFRN-WIKZRCHHSA-N
MW526.64 g/mol
LogP7.45
Rot. Bonds7

About [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate

[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate (PubChem CID 58122005) has the molecular formula C35H30N2O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate
PubChem CID58122005
Molecular FormulaC35H30N2O3
Molecular Weight526.64 g/mol
Exact Mass526.23
IUPAC Name[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCC#Cc3ccccc3)=N/OC(C)=O)ccc21
InChIInChI=1S/C35H30N2O3/c1-4-37-33-20-18-27(32(36-40-25(3)38)17-11-9-15-26-13-6-5-7-14-26)22-30(33)31-23-28(19-21-34(31)37)35(39)29-16-10-8-12-24(29)2/h5-8,10,12-14,16,18-23H,4,11,17H2,1-3H3/b36-32+
InChIKeyJOIPMTKOHLJFRN-WIKZRCHHSA-N
XLogP7.45
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate?
The IUPAC name of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate (CID 58122005) is [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCC#Cc3ccccc3)=N/OC(C)=O)ccc21.
What is the InChIKey of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate?
The InChIKey is JOIPMTKOHLJFRN-WIKZRCHHSA-N. The full InChI is InChI=1S/C35H30N2O3/c1-4-37-33-20-18-27(32(36-40-25(3)38)17-11-9-15-26-13-6-5-7-14-26)22-30(33)31-23-28(19-21-34(31)37)35(39)29-16-10-8-12-24(29)2/h5-8,10,12-14,16,18-23H,4,11,17H2,1-3H3/b36-32+.
What are the key properties of [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate?
[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate has a molecular weight of 526.64 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate is sourced from PubChem (CID 58122005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).