6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158699997) has the molecular formula C88H85Br2Cl2F3N10O7 and a molecular weight of 1682.42 g/mol. Its IUPAC name is 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name	6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID	158699997
Molecular Formula	C88H85Br2Cl2F3N10O7
Molecular Weight	1682.42 g/mol
Exact Mass	1678.43
IUPAC Name	6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILES	CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1
InChI	InChI=1S/C24H23BrN4.C22H20ClF3N2O2.C22H23ClN2O3.C20H19BrN2O2/c1-15(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;1-12(2)30-21(29)28-10-9-16-17-11-15(23)7-8-18(17)27-19(16)20(28)13-3-5-14(6-4-13)22(24,25)26;1-3-12-28-22(26)25-11-10-17-18-13-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-2)8-5-14;1-2-25-20(24)23-11-10-15-16-12-14(21)8-9-17(16)22-18(15)19(23)13-6-4-3-5-7-13/h3-9,11-12,14-15,23,28H,10,13H2,1-2H3;3-8,11-12,20,27H,9-10H2,1-2H3;4-9,13,21,24H,3,10-12H2,1-2H3;3-9,12,19,22H,2,10-11H2,1H3
InChIKey	IHKPGZJIDWPIDW-UHFFFAOYSA-N
XLogP	22.69
TPSA	190.03 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1682.42
LogP ≤ 5	22.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158699997) is 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2c2ncccn2)cc1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.

What is the InChIKey of 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is IHKPGZJIDWPIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4.C22H20ClF3N2O2.C22H23ClN2O3.C20H19BrN2O2/c1-15(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;1-12(2)30-21(29)28-10-9-16-17-11-15(23)7-8-18(17)27-19(16)20(28)13-3-5-14(6-4-13)22(24,25)26;1-3-12-28-22(26)25-11-10-17-18-13-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-2)8-5-14;1-2-25-20(24)23-11-10-15-16-12-14(21)8-9-17(16)22-18(15)19(23)13-6-4-3-5-7-13/h3-9,11-12,14-15,23,28H,10,13H2,1-2H3;3-8,11-12,20,27H,9-10H2,1-2H3;4-9,13,21,24H,3,10-12H2,1-2H3;3-9,12,19,22H,2,10-11H2,1H3.

What are the key properties of 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

Where does this data come from?

All data for 6-bromo-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158699997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).