[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate

C24H21N3O5 — CID 16796735

IUPAC[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C24H21N3O5/c1-3-26-20-10-6-4-8-17(20)19-14-16(12-13-21(19)26)25-23(28)15(2)32-24(29)18-9-5-7-11-22(18)27(30)31/h4-15H,3H2,1-2H3,(H,25,28)
InChIKeySOKATBANMPIESX-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.91
Rot. Bonds6

About [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate

[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 16796735) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID16796735
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C24H21N3O5/c1-3-26-20-10-6-4-8-17(20)19-14-16(12-13-21(19)26)25-23(28)15(2)32-24(29)18-9-5-7-11-22(18)27(30)31/h4-15H,3H2,1-2H3,(H,25,28)
InChIKeySOKATBANMPIESX-UHFFFAOYSA-N
XLogP4.91
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 2452104
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate
CID 7981141
[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7274848
[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 7274835
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 4835035
(2R)-N-(9-ethylcarbazol-3-yl)-2-(4-methylphenoxy)propanamide
CID 1019882
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23999771
[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 41153030
2-(4-bromophenoxy)-N-(9-ethylcarbazol-3-yl)propanamide
CID 18837985
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792266
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999930

Frequently Asked Questions

What is the IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate (CID 16796735) is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate is CCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is SOKATBANMPIESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-3-26-20-10-6-4-8-17(20)19-14-16(12-13-21(19)26)25-23(28)15(2)32-24(29)18-9-5-7-11-22(18)27(30)31/h4-15H,3H2,1-2H3,(H,25,28).
What are the key properties of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 431.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 16796735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).