ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate

C22H25N3O2 — CID 71063711

IUPACethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
SMILESCCOC(=O)CCn1c2c(c3ccccc31)CN(Cc1cccnc1)CC2
InChIInChI=1S/C22H25N3O2/c1-2-27-22(26)10-13-25-20-8-4-3-7-18(20)19-16-24(12-9-21(19)25)15-17-6-5-11-23-14-17/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3
InChIKeyCGFUPLANLSZKBL-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.55
Rot. Bonds6

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

ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate (PubChem CID 71063711) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
PubChem CID71063711
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Nameethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
SMILESCCOC(=O)CCn1c2c(c3ccccc31)CN(Cc1cccnc1)CC2
InChIInChI=1S/C22H25N3O2/c1-2-27-22(26)10-13-25-20-8-4-3-7-18(20)19-16-24(12-9-21(19)25)15-17-6-5-11-23-14-17/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3
InChIKeyCGFUPLANLSZKBL-UHFFFAOYSA-N
XLogP3.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
CID 146061136
ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
CID 71063825
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate
CID 68927277
5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141242882
2-methyl-1-(pyridin-3-ylmethyl)indole-3-carbohydrazide
CID 91690120
4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide
CID 70800165
2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141242885
2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 117014262
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate (CID 71063711) is ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate is CCOC(=O)CCn1c2c(c3ccccc31)CN(Cc1cccnc1)CC2.
What is the InChIKey of ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate?
The InChIKey is CGFUPLANLSZKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-27-22(26)10-13-25-20-8-4-3-7-18(20)19-16-24(12-9-21(19)25)15-17-6-5-11-23-14-17/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3.
What are the key properties of ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate?
ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate has a molecular weight of 363.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate is sourced from PubChem (CID 71063711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).