ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate

C21H25N3O2 — CID 131738673

IUPACethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc(NCc2c(C)cccc2CC)c2[nH]c(C)cc2n1
InChIInChI=1S/C21H25N3O2/c1-5-15-9-7-8-13(3)16(15)12-22-17-11-19(21(25)26-6-2)24-18-10-14(4)23-20(17)18/h7-11,23H,5-6,12H2,1-4H3,(H,22,24)
InChIKeyMGIYPLRVNUVXAL-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.53
Rot. Bonds6

About ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate

ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate (PubChem CID 131738673) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate
PubChem CID131738673
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nameethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc(NCc2c(C)cccc2CC)c2[nH]c(C)cc2n1
InChIInChI=1S/C21H25N3O2/c1-5-15-9-7-8-13(3)16(15)12-22-17-11-19(21(25)26-6-2)24-18-10-14(4)23-20(17)18/h7-11,23H,5-6,12H2,1-4H3,(H,22,24)
InChIKeyMGIYPLRVNUVXAL-UHFFFAOYSA-N
XLogP4.53
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate with MolForge

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Propyl beta-carboline-3-carboxylate
CID 123662
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317
Methyl 4-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 44143523
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786
Ethyl 1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-carboxylate
CID 49830944
Ethyl 3-amino-1H-indole-2-carboxylate
CID 732887
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate (CID 131738673) is ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate is CCOC(=O)c1cc(NCc2c(C)cccc2CC)c2[nH]c(C)cc2n1.
What is the InChIKey of ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate?
The InChIKey is MGIYPLRVNUVXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-5-15-9-7-8-13(3)16(15)12-22-17-11-19(21(25)26-6-2)24-18-10-14(4)23-20(17)18/h7-11,23H,5-6,12H2,1-4H3,(H,22,24).
What are the key properties of ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate?
ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-ethyl-6-methylphenyl)methylamino]-2-methyl-1H-pyrrolo[3,2-b]pyridine-5-carboxylate is sourced from PubChem (CID 131738673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).