2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160871974) has the molecular formula C82H71BrCl3F3N10O2 and a molecular weight of 1471.79 g/mol. Its IUPAC name is 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name	2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID	160871974
Molecular Formula	C82H71BrCl3F3N10O2
Molecular Weight	1471.79 g/mol
Exact Mass	1468.40
IUPAC Name	2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILES	CCOC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1c1ccc(Br)cc1.Cc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1ccc(-n2ccnc2)cc1.Fc1ccc(F)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
InChI	InChI=1S/C27H23ClN4.C20H18BrFN2O2.C18H17ClN2.C17H13ClF2N2/c28-21-8-11-25-24(16-21)23-12-14-31(17-19-4-2-1-3-5-19)27(26(23)30-25)20-6-9-22(10-7-20)32-15-13-29-18-32;1-2-26-20(25)24-10-9-15-16-11-14(22)7-8-17(16)23-18(15)19(24)12-3-5-13(21)6-4-12;1-11-2-4-12(5-3-11)17-18-14(8-9-20-17)15-10-13(19)6-7-16(15)21-18;18-9-1-4-15-12(7-9)11-5-6-21-16(17(11)22-15)13-8-10(19)2-3-14(13)20/h1-11,13,15-16,18,27,30H,12,14,17H2;3-8,11,19,23H,2,9-10H2,1H3;2-7,10,17,20-21H,8-9H2,1H3;1-4,7-8,16,21-22H,5-6H2
InChIKey	SLWKSIHLWFQAOB-UHFFFAOYSA-N
XLogP	20.03
TPSA	137.82 Å²
H-Bond Donors	6
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.79
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Analyze 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-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 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160871974) is 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1c1ccc(Br)cc1.Cc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.Clc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1ccc(-n2ccnc2)cc1.Fc1ccc(F)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.

What is the InChIKey of 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is SLWKSIHLWFQAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4.C20H18BrFN2O2.C18H17ClN2.C17H13ClF2N2/c28-21-8-11-25-24(16-21)23-12-14-31(17-19-4-2-1-3-5-19)27(26(23)30-25)20-6-9-22(10-7-20)32-15-13-29-18-32;1-2-26-20(25)24-10-9-15-16-11-14(22)7-8-17(16)23-18(15)19(24)12-3-5-13(21)6-4-12;1-11-2-4-12(5-3-11)17-18-14(8-9-20-17)15-10-13(19)6-7-16(15)21-18;18-9-1-4-15-12(7-9)11-5-6-21-16(17(11)22-15)13-8-10(19)2-3-14(13)20/h1-11,13,15-16,18,27,30H,12,14,17H2;3-8,11,19,23H,2,9-10H2,1H3;2-7,10,17,20-21H,8-9H2,1H3;1-4,7-8,16,21-22H,5-6H2.

What are the key properties of 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

Where does this data come from?

All data for 2-benzyl-6-chloro-1-(4-imidazol-1-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-chloro-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 1-(4-bromophenyl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160871974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).