1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one

C23H26N2O2 — CID 42394750

IUPAC1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C(C)(C)O)cc1
InChIInChI=1S/C23H26N2O2/c1-4-15-9-11-16(12-10-15)21-20-18(17-7-5-6-8-19(17)24-20)13-14-25(21)22(26)23(2,3)27/h5-12,21,24,27H,4,13-14H2,1-3H3/t21-/m1/s1
InChIKeyJVSUUFWSWGDEGZ-OAQYLSRUSA-N
MW362.47 g/mol
LogP3.98
Rot. Bonds3

About 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one

1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 42394750) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID42394750
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C(C)(C)O)cc1
InChIInChI=1S/C23H26N2O2/c1-4-15-9-11-16(12-10-15)21-20-18(17-7-5-6-8-19(17)24-20)13-14-25(21)22(26)23(2,3)27/h5-12,21,24,27H,4,13-14H2,1-3H3/t21-/m1/s1
InChIKeyJVSUUFWSWGDEGZ-OAQYLSRUSA-N
XLogP3.98
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
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-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 25446491
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
[5-[[1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45223486
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
CID 126738731
N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920790
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561394
1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46855151

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one (CID 42394750) is 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one is CCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C(C)(C)O)cc1.
What is the InChIKey of 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is JVSUUFWSWGDEGZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-4-15-9-11-16(12-10-15)21-20-18(17-7-5-6-8-19(17)24-20)13-14-25(21)22(26)23(2,3)27/h5-12,21,24,27H,4,13-14H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 362.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 42394750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).