[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate

C31H25N3O5 — CID 134392058

IUPAC[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(=N/OC(C)=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C31H25N3O5/c1-4-33-28-15-11-22(30(32-39-20(3)35)21-9-13-24(14-10-21)34(37)38)17-26(28)27-18-23(12-16-29(27)33)31(36)25-8-6-5-7-19(25)2/h5-18H,4H2,1-3H3/b32-30+
InChIKeyYZFNWPWKGWJWJT-NHQGMKOOSA-N
MW519.56 g/mol
LogP6.58
Rot. Bonds7

About [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate

[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate (PubChem CID 134392058) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
PubChem CID134392058
Molecular FormulaC31H25N3O5
Molecular Weight519.56 g/mol
Exact Mass519.18
IUPAC Name[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(=N/OC(C)=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C31H25N3O5/c1-4-33-28-15-11-22(30(32-39-20(3)35)21-9-13-24(14-10-21)34(37)38)17-26(28)27-18-23(12-16-29(27)33)31(36)25-8-6-5-7-19(25)2/h5-18H,4H2,1-3H3/b32-30+
InChIKeyYZFNWPWKGWJWJT-NHQGMKOOSA-N
XLogP6.58
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
CID 162463758
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]methylideneamino] acetate
CID 76569446
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate
CID 58122004
[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
CID 162451784
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-ynylideneamino] acetate;prop-1-ene
CID 143868635
[2-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 87223594
[(Z)-1-[6-(2,4-dimethylbenzoyl)-9-ethylcarbazol-3-yl]ethylideneamino] acetate
CID 91545614
2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate
CID 76678138
[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate
CID 58122005
[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 118347566

Frequently Asked Questions

What is the IUPAC name of [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate?
The IUPAC name of [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate (CID 134392058) is [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate?
The canonical SMILES for [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(=N/OC(C)=O)c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate?
The InChIKey is YZFNWPWKGWJWJT-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-4-33-28-15-11-22(30(32-39-20(3)35)21-9-13-24(14-10-21)34(37)38)17-26(28)27-18-23(12-16-29(27)33)31(36)25-8-6-5-7-19(25)2/h5-18H,4H2,1-3H3/b32-30+.
What are the key properties of [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate?
[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate has a molecular weight of 519.56 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate is sourced from PubChem (CID 134392058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).