1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

C27H25ClN2O — CID 11661899

IUPAC1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESCc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C27H25ClN2O/c1-18-7-10-20(11-8-18)27-26-22(23-17-21(28)12-13-24(23)29-26)15-16-30(27)25(31)14-9-19-5-3-2-4-6-19/h2-8,10-13,17,27,29H,9,14-16H2,1H3
InChIKeyVQGQJBNCAQWQGJ-UHFFFAOYSA-N
MW428.96 g/mol
LogP6.24
Rot. Bonds4

About 1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (PubChem CID 11661899) has the molecular formula C27H25ClN2O and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
PubChem CID11661899
Molecular FormulaC27H25ClN2O
Molecular Weight428.96 g/mol
Exact Mass428.17
IUPAC Name1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESCc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C27H25ClN2O/c1-18-7-10-20(11-8-18)27-26-22(23-17-21(28)12-13-24(23)29-26)15-16-30(27)25(31)14-9-19-5-3-2-4-6-19/h2-8,10-13,17,27,29H,9,14-16H2,1H3
InChIKeyVQGQJBNCAQWQGJ-UHFFFAOYSA-N
XLogP6.24
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 56.24
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-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (CID 11661899) is 1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is Cc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The InChIKey is VQGQJBNCAQWQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O/c1-18-7-10-20(11-8-18)27-26-22(23-17-21(28)12-13-24(23)29-26)15-16-30(27)25(31)14-9-19-5-3-2-4-6-19/h2-8,10-13,17,27,29H,9,14-16H2,1H3.
What are the key properties of 1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one has a molecular weight of 428.96 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 11661899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).