methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate

C21H28N2O3 — CID 18284651

IUPACmethyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3
InChIInChI=1S/C21H28N2O3/c1-12(2)9-19(21(25)26-4)23-20(24)14-6-8-18-16(11-14)15-10-13(3)5-7-17(15)22-18/h6,8,11-13,19,22H,5,7,9-10H2,1-4H3,(H,23,24)
InChIKeyDEJVJTOJGRUBEN-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.61
Rot. Bonds5

About methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate

methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate (PubChem CID 18284651) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate
PubChem CID18284651
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3
InChIInChI=1S/C21H28N2O3/c1-12(2)9-19(21(25)26-4)23-20(24)14-6-8-18-16(11-14)15-10-13(3)5-7-17(15)22-18/h6,8,11-13,19,22H,5,7,9-10H2,1-4H3,(H,23,24)
InChIKeyDEJVJTOJGRUBEN-UHFFFAOYSA-N
XLogP3.61
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.61
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

6-methyl-N-propyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 18104801
methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
CID 42910188
(6R)-N'-(4-methoxybenzoyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbohydrazide
CID 92516183
(6R)-6-methyl-N-[(1R)-1-pyridin-4-ylethyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 41376896
N'-acetyl-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbohydrazide
CID 17433866
(6R)-N-(2-acetamidoethyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 41090432
[2-(2-methylpropylamino)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649029
methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate
CID 30805049
6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4052175
N-[(1,1-dioxothietan-3-yl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 154765988
[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 51660182
[1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 45351677

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate (CID 18284651) is methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3.
What is the InChIKey of methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate?
The InChIKey is DEJVJTOJGRUBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-12(2)9-19(21(25)26-4)23-20(24)14-6-8-18-16(11-14)15-10-13(3)5-7-17(15)22-18/h6,8,11-13,19,22H,5,7,9-10H2,1-4H3,(H,23,24).
What are the key properties of methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate?
methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate has a molecular weight of 356.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate is sourced from PubChem (CID 18284651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).