[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C27H24N4O4 — CID 25162426

IUPAC[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21
InChIInChI=1S/C27H24N4O4/c1-3-31-23-7-5-4-6-21(23)22-16-20(12-13-24(22)31)30-26(33)17(2)35-27(34)18-8-10-19(11-9-18)29-25(32)14-15-28/h4-13,16-17H,3,14H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyFTLAFJZYEYBIKR-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.85
Rot. Bonds7

About [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 25162426) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID25162426
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21
InChIInChI=1S/C27H24N4O4/c1-3-31-23-7-5-4-6-21(23)22-16-20(12-13-24(22)31)30-26(33)17(2)35-27(34)18-8-10-19(11-9-18)29-25(32)14-15-28/h4-13,16-17H,3,14H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyFTLAFJZYEYBIKR-UHFFFAOYSA-N
XLogP4.85
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 25162426) is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is CCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21.
What is the InChIKey of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is FTLAFJZYEYBIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-3-31-23-7-5-4-6-21(23)22-16-20(12-13-24(22)31)30-26(33)17(2)35-27(34)18-8-10-19(11-9-18)29-25(32)14-15-28/h4-13,16-17H,3,14H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 468.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 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] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 25162426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).