1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

C24H28N2O — CID 44522004

IUPAC1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESCC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccccc1
InChIInChI=1S/C24H28N2O/c1-17(2)16-22-24-20(19-10-6-7-11-21(19)25-24)14-15-26(22)23(27)13-12-18-8-4-3-5-9-18/h3-11,17,22,25H,12-16H2,1-2H3
InChIKeyZLNMKQBBPWXNSJ-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.27
Rot. Bonds5

About 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (PubChem CID 44522004) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
PubChem CID44522004
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESCC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccccc1
InChIInChI=1S/C24H28N2O/c1-17(2)16-22-24-20(19-10-6-7-11-21(19)25-24)14-15-26(22)23(27)13-12-18-8-4-3-5-9-18/h3-11,17,22,25H,12-16H2,1-2H3
InChIKeyZLNMKQBBPWXNSJ-UHFFFAOYSA-N
XLogP5.27
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (CID 44522004) is 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The InChIKey is ZLNMKQBBPWXNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-17(2)16-22-24-20(19-10-6-7-11-21(19)25-24)14-15-26(22)23(27)13-12-18-8-4-3-5-9-18/h3-11,17,22,25H,12-16H2,1-2H3.
What are the key properties of 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one has a molecular weight of 360.50 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 44522004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).