(4-chlorophenyl) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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

C97H89Cl3N14O5 — CID 158776379

About (4-chlorophenyl) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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 158776379) has the molecular formula C97H89Cl3N14O5 and a molecular weight of 1637.23 g/mol. Its IUPAC name is (4-chlorophenyl) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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: 158776379
• Molecular Formula: C97H89Cl3N14O5
• Molecular Weight: 1637.23 g/mol
• Exact Mass: 1634.62
• IUPAC Name: (4-chlorophenyl) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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: CC(C)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1.COc1ccc(C2c3[nH]c4ccc(C)cc4c3CCN2c2cnccn2)cc1.Cc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc(C(C)C)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18Cl2N2O4.C25H26N4.C24H23ClN4.C23H22N4O/c26-15-2-5-17(6-3-15)33-25(30)29-10-9-18-19-12-16(27)4-7-20(19)28-23(18)24(29)14-1-8-21-22(11-14)32-13-31-21;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(2)16-4-6-17(7-5-16)23-22-19(20-14-18(25)8-9-21(20)28-22)10-13-29(23)24-26-11-3-12-27-24;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/h1-8,11-12,24,28H,9-10,13H2;4-10,12-13,15-16,24,28H,11,14H2,1-3H3;3-9,11-12,14-15,23,28H,10,13H2,1-2H3;3-8,10-11,13-14,23,26H,9,12H2,1-2H3
• InChIKey: IQNDUWINEQOJHU-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 207.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.23
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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 158776379) is (4-chlorophenyl) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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 CC(C)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1.COc1ccc(C2c3[nH]c4ccc(C)cc4c3CCN2c2cnccn2)cc1.Cc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc(C(C)C)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc2c(c1)OCO2.

What is the InChIKey of (4-chlorophenyl) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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 IQNDUWINEQOJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4.C25H26N4.C24H23ClN4.C23H22N4O/c26-15-2-5-17(6-3-15)33-25(30)29-10-9-18-19-12-16(27)4-7-20(19)28-23(18)24(29)14-1-8-21-22(11-14)32-13-31-21;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(2)16-4-6-17(7-5-16)23-22-19(20-14-18(25)8-9-21(20)28-22)10-13-29(23)24-26-11-3-12-27-24;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/h1-8,11-12,24,28H,9-10,13H2;4-10,12-13,15-16,24,28H,11,14H2,1-3H3;3-9,11-12,14-15,23,28H,10,13H2,1-2H3;3-8,10-11,13-14,23,26H,9,12H2,1-2H3.

What are the key properties of (4-chlorophenyl) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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 1637.23 g/mol, XLogP of 22.21, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 1-(1,3-benzodioxol-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-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 158776379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).