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

C24H22N2O3 — CID 5135627

IUPAC[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
SMILESCCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccco2)cc1
InChIInChI=1S/C24H22N2O3/c1-2-28-17-11-9-16(10-12-17)23-22-19(18-6-3-4-7-20(18)25-22)13-14-26(23)24(27)21-8-5-15-29-21/h3-12,15,23,25H,2,13-14H2,1H3
InChIKeyNFJDMCMQWQKNNI-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.95
Rot. Bonds4

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

[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone (PubChem CID 5135627) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
PubChem CID5135627
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
SMILESCCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccco2)cc1
InChIInChI=1S/C24H22N2O3/c1-2-28-17-11-9-16(10-12-17)23-22-19(18-6-3-4-7-20(18)25-22)13-14-26(23)24(27)21-8-5-15-29-21/h3-12,15,23,25H,2,13-14H2,1H3
InChIKeyNFJDMCMQWQKNNI-UHFFFAOYSA-N
XLogP4.95
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 46359954
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
[(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 92730362
[(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
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
furan-2-yl-(1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 46359951
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
CID 92730547
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730529
[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 50806661

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone (CID 5135627) is [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone is CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccco2)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
The InChIKey is NFJDMCMQWQKNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-2-28-17-11-9-16(10-12-17)23-22-19(18-6-3-4-7-20(18)25-22)13-14-26(23)24(27)21-8-5-15-29-21/h3-12,15,23,25H,2,13-14H2,1H3.
What are the key properties of [1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone has a molecular weight of 386.45 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]-(furan-2-yl)methanone is sourced from PubChem (CID 5135627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).