[2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C25H28N2O3 — CID 3400316

IUPAC[2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C25H28N2O3/c1-3-16(2)18-8-4-6-10-21(18)27-24(28)15-30-25(29)17-12-13-23-20(14-17)19-9-5-7-11-22(19)26-23/h4,6,8,10,12-14,16,26H,3,5,7,9,11,15H2,1-2H3,(H,27,28)
InChIKeySARHDPBKBASXBI-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.36
Rot. Bonds6

About [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 3400316) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID3400316
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C25H28N2O3/c1-3-16(2)18-8-4-6-10-21(18)27-24(28)15-30-25(29)17-12-13-23-20(14-17)19-9-5-7-11-22(19)26-23/h4,6,8,10,12-14,16,26H,3,5,7,9,11,15H2,1-2H3,(H,27,28)
InChIKeySARHDPBKBASXBI-UHFFFAOYSA-N
XLogP5.36
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate with MolForge

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 8005462
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42980966
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42967592
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888092
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 27029223
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512645
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177

Frequently Asked Questions

What is the IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 3400316) is [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is SARHDPBKBASXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-3-16(2)18-8-4-6-10-21(18)27-24(28)15-30-25(29)17-12-13-23-20(14-17)19-9-5-7-11-22(19)26-23/h4,6,8,10,12-14,16,26H,3,5,7,9,11,15H2,1-2H3,(H,27,28).
What are the key properties of [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 3400316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).