1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C26H28N4O — CID 25446491

IUPAC1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCn2nccc2C)cc1
InChIInChI=1S/C26H28N4O/c1-3-19-8-10-20(11-9-19)26-25-22(21-6-4-5-7-23(21)28-25)13-16-29(26)24(31)14-17-30-18(2)12-15-27-30/h4-12,15,26,28H,3,13-14,16-17H2,1-2H3/t26-/m0/s1
InChIKeyYFCYHOIHCYCVBD-SANMLTNESA-N
MW412.54 g/mol
LogP4.80
Rot. Bonds5

About 1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 25446491) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID25446491
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCn2nccc2C)cc1
InChIInChI=1S/C26H28N4O/c1-3-19-8-10-20(11-9-19)26-25-22(21-6-4-5-7-23(21)28-25)13-16-29(26)24(31)14-17-30-18(2)12-15-27-30/h4-12,15,26,28H,3,13-14,16-17H2,1-2H3/t26-/m0/s1
InChIKeyYFCYHOIHCYCVBD-SANMLTNESA-N
XLogP4.80
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.80
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-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 42394750
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
CID 126738731
1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730422
[5-[[1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45223486
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42360991
2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46855151
2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
CID 21156229
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 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) is 1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is CCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCn2nccc2C)cc1.
What is the InChIKey of 1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is YFCYHOIHCYCVBD-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N4O/c1-3-19-8-10-20(11-9-19)26-25-22(21-6-4-5-7-23(21)28-25)13-16-29(26)24(31)14-17-30-18(2)12-15-27-30/h4-12,15,26,28H,3,13-14,16-17H2,1-2H3/t26-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 412.54 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 25446491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).