(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H28N4 — CID 42360991

IUPAC(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2C)cc1
InChIInChI=1S/C25H28N4/c1-4-18-9-11-19(12-10-18)25-24-22(21-7-5-6-8-23(21)27-24)13-14-29(25)16-20-15-26-28(3)17(20)2/h5-12,15,25,27H,4,13-14,16H2,1-3H3/t25-/m0/s1
InChIKeyVHMRTKUQMXJKBB-VWLOTQADSA-N
MW384.53 g/mol
LogP4.92
Rot. Bonds4

About (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 42360991) has the molecular formula C25H28N4 and a molecular weight of 384.53 g/mol. Its IUPAC name is (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID42360991
Molecular FormulaC25H28N4
Molecular Weight384.53 g/mol
Exact Mass384.23
IUPAC Name(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2C)cc1
InChIInChI=1S/C25H28N4/c1-4-18-9-11-19(12-10-18)25-24-22(21-7-5-6-8-23(21)27-24)13-14-29(25)16-20-15-26-28(3)17(20)2/h5-12,15,25,27H,4,13-14,16H2,1-3H3/t25-/m0/s1
InChIKeyVHMRTKUQMXJKBB-VWLOTQADSA-N
XLogP4.92
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.92
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

[5-[[1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45223486
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45218790
2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46855151
1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207454
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-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 42394750
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45227369
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45176811
N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45175209
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
1-(4-ethoxyphenyl)-2-[(1-ethylimidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45244995

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 42360991) is (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2C)cc1.
What is the InChIKey of (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VHMRTKUQMXJKBB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N4/c1-4-18-9-11-19(12-10-18)25-24-22(21-7-5-6-8-23(21)27-24)13-14-29(25)16-20-15-26-28(3)17(20)2/h5-12,15,25,27H,4,13-14,16H2,1-3H3/t25-/m0/s1.
What are the key properties of (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 384.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 42360991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).