methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate

C16H21N3O2 — CID 83948774

IUPACmethyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c(n(CCN)c12)CCN(C)C3
InChIInChI=1S/C16H21N3O2/c1-18-8-6-14-13(10-18)11-4-3-5-12(16(20)21-2)15(11)19(14)9-7-17/h3-5H,6-10,17H2,1-2H3
InChIKeyLHHLEEFWGWNCDY-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.37
Rot. Bonds3

About methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate

methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate (PubChem CID 83948774) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate
PubChem CID83948774
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c(n(CCN)c12)CCN(C)C3
InChIInChI=1S/C16H21N3O2/c1-18-8-6-14-13(10-18)11-4-3-5-12(16(20)21-2)15(11)19(14)9-7-17/h3-5H,6-10,17H2,1-2H3
InChIKeyLHHLEEFWGWNCDY-UHFFFAOYSA-N
XLogP1.37
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethanamine
CID 166436443
6-(2,6-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-hydroxyhexanamide
CID 50898508
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
CID 146061136
methyl 6-oxo-9-propan-2-yl-7,8-dihydro-5H-carbazole-1-carboxylate
CID 84613276
6-oxo-9-propyl-7,8-dihydro-5H-carbazole-1-carboxylic acid
CID 84612165
1-fluoro-2-hydroperoxyethyne;N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
CID 53394750
2,7-dimethyl-5-(3-methylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylic acid
CID 83964793
methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
methyl 2-(5-methyl-3-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)benzoate
CID 110458889
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate (CID 83948774) is methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate is COC(=O)c1cccc2c3c(n(CCN)c12)CCN(C)C3.
What is the InChIKey of methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate?
The InChIKey is LHHLEEFWGWNCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-8-6-14-13(10-18)11-4-3-5-12(16(20)21-2)15(11)19(14)9-7-17/h3-5H,6-10,17H2,1-2H3.
What are the key properties of methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate?
methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate is sourced from PubChem (CID 83948774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).