9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate

C27H36N2O3 — CID 90928958

IUPAC9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C)CC.CCC(C)n1c2ccccc2c2ccccc21
InChIInChI=1S/C16H17N.C11H19NO3/c1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-5-9(4)10(13)12-6-7-15-11(14)8(2)3/h4-12H,3H2,1-2H3;9H,2,5-7H2,1,3-4H3,(H,12,13)
InChIKeyJWFPVRQPLQCMAR-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.03
Rot. Bonds8

About 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate

9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate (PubChem CID 90928958) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate
PubChem CID90928958
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C)CC.CCC(C)n1c2ccccc2c2ccccc21
InChIInChI=1S/C16H17N.C11H19NO3/c1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-5-9(4)10(13)12-6-7-15-11(14)8(2)3/h4-12H,3H2,1-2H3;9H,2,5-7H2,1,3-4H3,(H,12,13)
InChIKeyJWFPVRQPLQCMAR-UHFFFAOYSA-N
XLogP6.03
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-naphthalen-1-ylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 101255045
2-(1-naphthalen-1-ylethylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 102245385
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
potassium;9-butan-2-ylcarbazole;methane;phosphanide;vanadium
CID 159100330
2-(2-methoxybutanoylamino)ethyl 2-methylprop-2-enoate
CID 166937691
2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate
CID 121325101
propyl 2-carbazol-9-ylpropanoate
CID 20752206
ethane;2-(9-oxoacridin-10-yl)ethyl 2-methylprop-2-enoate;sulfane
CID 145481975
2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 102076658
2-(3-ethenyl-2-methylindol-1-yl)ethyl 2-methylprop-2-enoate
CID 163696593
2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 23528158
1-carbazol-9-yl-2-methylbutan-1-one
CID 58981488

Frequently Asked Questions

What is the IUPAC name of 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate (CID 90928958) is 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(C)CC.CCC(C)n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is JWFPVRQPLQCMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.C11H19NO3/c1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-5-9(4)10(13)12-6-7-15-11(14)8(2)3/h4-12H,3H2,1-2H3;9H,2,5-7H2,1,3-4H3,(H,12,13).
What are the key properties of 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate?
9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 436.60 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-ylcarbazole;2-(2-methylbutanoylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 90928958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).