ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate

C22H21N3O2 — CID 15154312

IUPACethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1N)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C22H21N3O2/c1-3-27-22(26)18-14(2)24-21-19(20(18)23)16-11-7-8-12-17(16)25(21)13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H2,23,24)
InChIKeyUAFCRJXXFSNYTF-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.31
Rot. Bonds4

About ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate

ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate (PubChem CID 15154312) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate
PubChem CID15154312
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Nameethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1N)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C22H21N3O2/c1-3-27-22(26)18-14(2)24-21-19(20(18)23)16-11-7-8-12-17(16)25(21)13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H2,23,24)
InChIKeyUAFCRJXXFSNYTF-UHFFFAOYSA-N
XLogP4.31
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate (CID 15154312) is ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate is CCOC(=O)c1c(C)nc2c(c1N)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate?
The InChIKey is UAFCRJXXFSNYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-27-22(26)18-14(2)24-21-19(20(18)23)16-11-7-8-12-17(16)25(21)13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H2,23,24).
What are the key properties of ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate?
ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-9-benzyl-2-methylpyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 15154312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).