[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C21H28N2O3 — CID 51660182

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3
InChIInChI=1S/C21H28N2O3/c1-4-15(5-2)22-20(24)12-26-21(25)14-7-9-19-17(11-14)16-10-13(3)6-8-18(16)23-19/h7,9,11,13,15,23H,4-6,8,10,12H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyDAWAIVBCNBWWMK-CYBMUJFWSA-N
MW356.47 g/mol
LogP3.75
Rot. Bonds6

About [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 51660182) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID51660182
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3
InChIInChI=1S/C21H28N2O3/c1-4-15(5-2)22-20(24)12-26-21(25)14-7-9-19-17(11-14)16-10-13(3)6-8-18(16)23-19/h7,9,11,13,15,23H,4-6,8,10,12H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyDAWAIVBCNBWWMK-CYBMUJFWSA-N
XLogP3.75
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649013
[2-(2-methylpropylamino)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649029
[2-(furan-2-ylmethylamino)-2-oxoethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2654493
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42902545
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 3678302
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42969662
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 9117094
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 16541981
pyridin-2-ylmethyl 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 43009061
6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4052175
[1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 45351677
6-methyl-N-propyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 18104801

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 51660182) is [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is CCC(CC)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is DAWAIVBCNBWWMK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-15(5-2)22-20(24)12-26-21(25)14-7-9-19-17(11-14)16-10-13(3)6-8-18(16)23-19/h7,9,11,13,15,23H,4-6,8,10,12H2,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 51660182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).