[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

C26H24N2O2 — CID 4913640

IUPAC[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N2O2/c1-2-30-20-14-12-18(13-15-20)25-24-22(21-10-6-7-11-23(21)27-24)16-17-28(25)26(29)19-8-4-3-5-9-19/h3-15,25,27H,2,16-17H2,1H3
InChIKeyTYEZEVPAJIQFHW-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.35
Rot. Bonds4

About [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (PubChem CID 4913640) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
PubChem CID4913640
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N2O2/c1-2-30-20-14-12-18(13-15-20)25-24-22(21-10-6-7-11-23(21)27-24)16-17-28(25)26(29)19-8-4-3-5-9-19/h3-15,25,27H,2,16-17H2,1H3
InChIKeyTYEZEVPAJIQFHW-UHFFFAOYSA-N
XLogP5.35
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 5135627
[(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
CID 1249858
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 45174221
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
CID 92730547
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
(1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745466
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730529
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (CID 4913640) is [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The InChIKey is TYEZEVPAJIQFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-2-30-20-14-12-18(13-15-20)25-24-22(21-10-6-7-11-23(21)27-24)16-17-28(25)26(29)19-8-4-3-5-9-19/h3-15,25,27H,2,16-17H2,1H3.
What are the key properties of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone has a molecular weight of 396.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 4913640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).