methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate

C18H22N2O3 — CID 46095686

IUPACmethyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1CCc2[nH]c3c(C)cccc3c2C1
InChIInChI=1S/C18H22N2O3/c1-11-4-3-5-13-14-10-12(6-7-15(14)20-18(11)13)19-16(21)8-9-17(22)23-2/h3-5,12,20H,6-10H2,1-2H3,(H,19,21)
InChIKeyIFWARYIKLKDJEX-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.40
Rot. Bonds4

About methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate

methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate (PubChem CID 46095686) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate
PubChem CID46095686
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1CCc2[nH]c3c(C)cccc3c2C1
InChIInChI=1S/C18H22N2O3/c1-11-4-3-5-13-14-10-12(6-7-15(14)20-18(11)13)19-16(21)8-9-17(22)23-2/h3-5,12,20H,6-10H2,1-2H3,(H,19,21)
InChIKeyIFWARYIKLKDJEX-UHFFFAOYSA-N
XLogP2.40
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.40
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

N-(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)propanamide
CID 42656697
3-methyl-N-[(3S)-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]butanamide
CID 92756876
3-methyl-N-[(3R)-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]but-2-enamide
CID 92756889
N-(6-chloro-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-(2-methylphenyl)acetamide
CID 46098102
2-(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)acetic acid
CID 84630860
N-(8-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide
CID 46098190
3-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)butanamide
CID 113096517
N-(6-chloro-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-(2-fluorophenyl)acetamide
CID 46098168
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-(4-methylphenyl)acetamide
CID 113097076
N-cyclopropyl-8-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 84631314
ethyl 3-[[(6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl]amino]propanoate
CID 95253356
N-[(3S)-5,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-2-(2-methylphenyl)acetamide
CID 92762404

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate (CID 46095686) is methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)NC1CCc2[nH]c3c(C)cccc3c2C1.
What is the InChIKey of methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate?
The InChIKey is IFWARYIKLKDJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-4-3-5-13-14-10-12(6-7-15(14)20-18(11)13)19-16(21)8-9-17(22)23-2/h3-5,12,20H,6-10H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate?
methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate has a molecular weight of 314.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 46095686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).