ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

C22H25N3O2 — CID 23204503

IUPACethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC(N(C)C)CC2)n1
InChIInChI=1S/C22H25N3O2/c1-4-27-22(26)19-13-17-16-7-5-6-8-18(16)23-21(17)20(24-19)14-9-11-15(12-10-14)25(2)3/h5-9,11,13-15,23H,4,10,12H2,1-3H3
InChIKeyUEHUAKPPNNVFTF-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.26
Rot. Bonds4

About ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 23204503) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID23204503
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Nameethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC(N(C)C)CC2)n1
InChIInChI=1S/C22H25N3O2/c1-4-27-22(26)19-13-17-16-7-5-6-8-18(16)23-21(17)20(24-19)14-9-11-15(12-10-14)25(2)3/h5-9,11,13-15,23H,4,10,12H2,1-3H3
InChIKeyUEHUAKPPNNVFTF-UHFFFAOYSA-N
XLogP4.26
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
methyl 1-(5-methylcyclohex-2-en-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204520
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11738771
methyl 1-(2,3,4,5-tetrahydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23204523
ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14268640
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
ethyl 2-cyclopropyl-5H-pyrido[3,2-b]indole-4-carboxylate
CID 138968962
1-(3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 67592172
ethyl 6-acetamido-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14268633
methyl 1-(3-cyclohexyl-4-oxo-1,2-dihydroquinazolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 127034838
diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
CID 102268938

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 23204503) is ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC(N(C)C)CC2)n1.
What is the InChIKey of ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UEHUAKPPNNVFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-27-22(26)19-13-17-16-7-5-6-8-18(16)23-21(17)20(24-19)14-9-11-15(12-10-14)25(2)3/h5-9,11,13-15,23H,4,10,12H2,1-3H3.
What are the key properties of ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(dimethylamino)cyclohex-2-en-1-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 23204503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).