ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate

C19H27N2O2+ — CID 139738845

IUPACethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate
SMILESCCOC(=O)CCn1c2c(c3cc(C)ccc31)C[N+](C)(C)CC2
InChIInChI=1S/C19H27N2O2/c1-5-23-19(22)8-10-20-17-7-6-14(2)12-15(17)16-13-21(3,4)11-9-18(16)20/h6-7,12H,5,8-11,13H2,1-4H3/q+1
InChIKeyWOAMEEIBMUMAHB-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.04
Rot. Bonds4

About ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate

ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate (PubChem CID 139738845) has the molecular formula C19H27N2O2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate
PubChem CID139738845
Molecular FormulaC19H27N2O2+
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Nameethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate
SMILESCCOC(=O)CCn1c2c(c3cc(C)ccc31)C[N+](C)(C)CC2
InChIInChI=1S/C19H27N2O2/c1-5-23-19(22)8-10-20-17-7-6-14(2)12-15(17)16-13-21(3,4)11-9-18(16)20/h6-7,12H,5,8-11,13H2,1-4H3/q+1
InChIKeyWOAMEEIBMUMAHB-UHFFFAOYSA-N
XLogP3.04
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate with MolForge

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Related Compounds

ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547
3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82499865
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202
[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate
CID 53327419
ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
CID 71063825
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
CID 146061136
[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl 2,2-dimethylpentanoate
CID 53327376
1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate
CID 53327300
ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate
CID 70899536
ethyl 3-(3-aminocarbazol-9-yl)propanoate
CID 12051457
ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 84612098
2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 71063710

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate?
The IUPAC name of ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate (CID 139738845) is ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate?
The canonical SMILES for ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate is CCOC(=O)CCn1c2c(c3cc(C)ccc31)C[N+](C)(C)CC2.
What is the InChIKey of ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate?
The InChIKey is WOAMEEIBMUMAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N2O2/c1-5-23-19(22)8-10-20-17-7-6-14(2)12-15(17)16-13-21(3,4)11-9-18(16)20/h6-7,12H,5,8-11,13H2,1-4H3/q+1.
What are the key properties of ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate?
ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate has a molecular weight of 315.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate is sourced from PubChem (CID 139738845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).