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

C23H24ClFN2O2 — CID 71063825

IUPACethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
SMILESCCOC(=O)CCn1c2c(c3cc(F)ccc31)CN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H24ClFN2O2/c1-2-29-23(28)10-12-27-21-8-7-18(25)13-19(21)20-15-26(11-9-22(20)27)14-16-3-5-17(24)6-4-16/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyRIJICCMMDFLGPL-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.95
Rot. Bonds6

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

ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate (PubChem CID 71063825) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 g/mol. Its IUPAC name is ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
PubChem CID71063825
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC Nameethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
SMILESCCOC(=O)CCn1c2c(c3cc(F)ccc31)CN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H24ClFN2O2/c1-2-29-23(28)10-12-27-21-8-7-18(25)13-19(21)20-15-26(11-9-22(20)27)14-16-3-5-17(24)6-4-16/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyRIJICCMMDFLGPL-UHFFFAOYSA-N
XLogP4.95
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 71063710
ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
CID 25018931
ethyl 3-[2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
CID 71063711
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177
ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate
CID 68927277
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-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate
CID 139738845
1-(4-chlorophenyl)-4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-one;hydrochloride
CID 45262703
5-(2-aminoethyl)-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 83946538
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
5-methyl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 69281320

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate (CID 71063825) is ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate is CCOC(=O)CCn1c2c(c3cc(F)ccc31)CN(Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate?
The InChIKey is RIJICCMMDFLGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c1-2-29-23(28)10-12-27-21-8-7-18(25)13-19(21)20-15-26(11-9-22(20)27)14-16-3-5-17(24)6-4-16/h3-8,13H,2,9-12,14-15H2,1H3.
What are the key properties of ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate?
ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate has a molecular weight of 414.91 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate is sourced from PubChem (CID 71063825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).