ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate

C22H25N3O2 — CID 13136265

IUPACethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESC=C(C)CN(CC(=C)C)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1
InChIInChI=1S/C22H25N3O2/c1-6-27-22(26)20-10-18-17-9-16(25(12-14(2)3)13-15(4)5)7-8-19(17)24-21(18)11-23-20/h7-11,24H,2,4,6,12-13H2,1,3,5H3
InChIKeyIOQYWEKDYOLGBI-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.85
Rot. Bonds7

About ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13136265) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13136265
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Nameethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESC=C(C)CN(CC(=C)C)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1
InChIInChI=1S/C22H25N3O2/c1-6-27-22(26)20-10-18-17-9-16(25(12-14(2)3)13-15(4)5)7-8-19(17)24-21(18)11-23-20/h7-11,24H,2,4,6,12-13H2,1,3,5H3
InChIKeyIOQYWEKDYOLGBI-UHFFFAOYSA-N
XLogP4.85
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13136265) is ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate is C=C(C)CN(CC(=C)C)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1.
What is the InChIKey of ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is IOQYWEKDYOLGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-6-27-22(26)20-10-18-17-9-16(25(12-14(2)3)13-15(4)5)7-8-19(17)24-21(18)11-23-20/h7-11,24H,2,4,6,12-13H2,1,3,5H3.
What are the key properties of ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13136265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).