[[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate

C25H28N4O7 — CID 76678146

IUPAC[[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate
SMILESCCn1c2ccc([N+](=O)[O-])cc2c2c(C)c(C(CC(C)N(OC(C)=O)C(C)=O)=NOC(C)=O)ccc21
InChIInChI=1S/C25H28N4O7/c1-7-27-23-10-8-19(29(33)34)13-21(23)25-15(3)20(9-11-24(25)27)22(26-35-17(5)31)12-14(2)28(16(4)30)36-18(6)32/h8-11,13-14H,7,12H2,1-6H3
InChIKeyBJPVRHNXFHSSGU-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.40
Rot. Bonds7

About [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate

[[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate (PubChem CID 76678146) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate.

Molecular Properties

Compound Name[[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate
PubChem CID76678146
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name[[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate
SMILESCCn1c2ccc([N+](=O)[O-])cc2c2c(C)c(C(CC(C)N(OC(C)=O)C(C)=O)=NOC(C)=O)ccc21
InChIInChI=1S/C25H28N4O7/c1-7-27-23-10-8-19(29(33)34)13-21(23)25-15(3)20(9-11-24(25)27)22(26-35-17(5)31)12-14(2)28(16(4)30)36-18(6)32/h8-11,13-14H,7,12H2,1-6H3
InChIKeyBJPVRHNXFHSSGU-UHFFFAOYSA-N
XLogP4.40
TPSA133.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate?
The IUPAC name of [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate (CID 76678146) is [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate.
What is the SMILES notation for [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate?
The canonical SMILES for [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate is CCn1c2ccc([N+](=O)[O-])cc2c2c(C)c(C(CC(C)N(OC(C)=O)C(C)=O)=NOC(C)=O)ccc21.
What is the InChIKey of [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate?
The InChIKey is BJPVRHNXFHSSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7/c1-7-27-23-10-8-19(29(33)34)13-21(23)25-15(3)20(9-11-24(25)27)22(26-35-17(5)31)12-14(2)28(16(4)30)36-18(6)32/h8-11,13-14H,7,12H2,1-6H3.
What are the key properties of [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate?
[[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate has a molecular weight of 496.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[acetyl(acetyloxy)amino]-1-(9-ethyl-4-methyl-6-nitrocarbazol-3-yl)butylidene]amino] acetate is sourced from PubChem (CID 76678146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).