[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate

C30H23N3O5 — CID 162463758

IUPAC[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23N3O5/c1-18-6-4-5-7-25(18)30(35)22-9-15-29-27(17-22)26-16-21(19(2)31-38-20(3)34)8-14-28(26)32(29)23-10-12-24(13-11-23)33(36)37/h4-17H,1-3H3/b31-19+
InChIKeyLXFVPXYHWZHDJK-ZCTHSVRISA-N
MW505.53 g/mol
LogP6.52
Rot. Bonds6

About [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate

[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate (PubChem CID 162463758) has the molecular formula C30H23N3O5 and a molecular weight of 505.53 g/mol. Its IUPAC name is [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
PubChem CID162463758
Molecular FormulaC30H23N3O5
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23N3O5/c1-18-6-4-5-7-25(18)30(35)22-9-15-29-27(17-22)26-16-21(19(2)31-38-20(3)34)8-14-28(26)32(29)23-10-12-24(13-11-23)33(36)37/h4-17H,1-3H3/b31-19+
InChIKeyLXFVPXYHWZHDJK-ZCTHSVRISA-N
XLogP6.52
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 56.52
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

[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
CID 134392058
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
[(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate
CID 145437407
[(E)-1-[6-(2,4-dimethylbenzoyl)-9-methylcarbazol-3-yl]ethylideneamino] acetate
CID 153428079
[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate
CID 162451749
[1-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[(Z)-1-[6-(2,4-dimethylbenzoyl)-9-ethylcarbazol-3-yl]ethylideneamino] acetate
CID 91545614
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
[(E)-1-[4-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-[4-[4-[4-[6-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]carbazole-3-carbonyl]phenyl]sulfanylbutylsulfanyl]benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 59271196
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
CID 76678128

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate (CID 162463758) is [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate?
The InChIKey is LXFVPXYHWZHDJK-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H23N3O5/c1-18-6-4-5-7-25(18)30(35)22-9-15-29-27(17-22)26-16-21(19(2)31-38-20(3)34)8-14-28(26)32(29)23-10-12-24(13-11-23)33(36)37/h4-17H,1-3H3/b31-19+.
What are the key properties of [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate?
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate has a molecular weight of 505.53 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 162463758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).