(4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C99H97ClN14O4 — CID 157220253

About (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 157220253) has the molecular formula C99H97ClN14O4 and a molecular weight of 1582.41 g/mol. Its IUPAC name is (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 157220253
• Molecular Formula: C99H97ClN14O4
• Molecular Weight: 1582.41 g/mol
• Exact Mass: 1580.75
• IUPAC Name: (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: COc1ccc(C2c3[nH]c4ccc(C)cc4c3CCN2c2cnccn2)cc1.COc1ccc(C2c3[nH]c4ccc(C)cc4c3CCN2c2ncccn2)cc1.Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccc(Cl)cc1)C3c1ccc(C(C)C)cc1.Cc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H27ClN2O2.C25H26N4.2C23H22N4O/c1-17(2)19-5-7-20(8-6-19)27-26-23(24-16-18(3)4-13-25(24)30-26)14-15-31(27)28(32)33-22-11-9-21(29)10-12-22;1-16(2)18-6-8-19(9-7-18)24-23-20(21-15-17(3)5-10-22(21)28-23)11-14-29(24)25-26-12-4-13-27-25;1-15-4-9-20-19(14-15)18-10-13-27(23-24-11-3-12-25-23)22(21(18)26-20)16-5-7-17(28-2)8-6-16;1-15-3-8-20-19(13-15)18-9-12-27(21-14-24-10-11-25-21)23(22(18)26-20)16-4-6-17(28-2)7-5-16/h4-13,16-17,27,30H,14-15H2,1-3H3;4-10,12-13,15-16,24,28H,11,14H2,1-3H3;3-9,11-12,14,22,26H,10,13H2,1-2H3;3-8,10-11,13-14,23,26H,9,12H2,1-2H3
• InChIKey: ASXAXZFYUWHBPB-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 198.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.41
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 157220253) is (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(C2c3[nH]c4ccc(C)cc4c3CCN2c2cnccn2)cc1.COc1ccc(C2c3[nH]c4ccc(C)cc4c3CCN2c2ncccn2)cc1.Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccc(Cl)cc1)C3c1ccc(C(C)C)cc1.Cc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc(C(C)C)cc1.

What is the InChIKey of (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is ASXAXZFYUWHBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2.C25H26N4.2C23H22N4O/c1-17(2)19-5-7-20(8-6-19)27-26-23(24-16-18(3)4-13-25(24)30-26)14-15-31(27)28(32)33-22-11-9-21(29)10-12-22;1-16(2)18-6-8-19(9-7-18)24-23-20(21-15-17(3)5-10-22(21)28-23)11-14-29(24)25-26-12-4-13-27-25;1-15-4-9-20-19(14-15)18-10-13-27(23-24-11-3-12-25-23)22(21(18)26-20)16-5-7-17(28-2)8-6-16;1-15-3-8-20-19(13-15)18-9-12-27(21-14-24-10-11-25-21)23(22(18)26-20)16-4-6-17(28-2)7-5-16/h4-13,16-17,27,30H,14-15H2,1-3H3;4-10,12-13,15-16,24,28H,11,14H2,1-3H3;3-9,11-12,14,22,26H,10,13H2,1-2H3;3-8,10-11,13-14,23,26H,9,12H2,1-2H3.

What are the key properties of (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 1582.41 g/mol, XLogP of 21.80, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 157220253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).