1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H28N4O — CID 45244995

IUPAC1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2nccn2CC)cc1
InChIInChI=1S/C25H28N4O/c1-3-28-16-14-26-23(28)17-29-15-13-21-20-7-5-6-8-22(20)27-24(21)25(29)18-9-11-19(12-10-18)30-4-2/h5-12,14,16,25,27H,3-4,13,15,17H2,1-2H3
InChIKeyWSDPWQMBVRITME-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.93
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45244995) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID45244995
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2nccn2CC)cc1
InChIInChI=1S/C25H28N4O/c1-3-28-16-14-26-23(28)17-29-15-13-21-20-7-5-6-8-22(20)27-24(21)25(29)18-9-11-19(12-10-18)30-4-2/h5-12,14,16,25,27H,3-4,13,15,17H2,1-2H3
InChIKeyWSDPWQMBVRITME-UHFFFAOYSA-N
XLogP4.93
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-phenylmethanone
CID 4913640
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 45174221
[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-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
(1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745466
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
2-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-propylacetamide
CID 29020571
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42360991
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730529
ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol
CID 145496027

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45244995) is 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2nccn2CC)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is WSDPWQMBVRITME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-3-28-16-14-26-23(28)17-29-15-13-21-20-7-5-6-8-22(20)27-24(21)25(29)18-9-11-19(12-10-18)30-4-2/h5-12,14,16,25,27H,3-4,13,15,17H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 400.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45244995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).