2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole — IUPAC name, SMILES, InChIKey & properties

Name: 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 162214659) has the molecular formula C85H81BrCl3F4N9OS and a molecular weight of 1538.97 g/mol. Its IUPAC name is 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name	2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID	162214659
Molecular Formula	C85H81BrCl3F4N9OS
Molecular Weight	1538.97 g/mol
Exact Mass	1535.45
IUPAC Name	2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILES	CCCCCC1c2[nH]c3ccc(Cl)cc3c2CCN1Cc1ccccc1.CCNC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCc2ccccc2)cc1.FC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.Fc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChI	InChI=1S/C27H26ClN3OS.C23H27ClN2.C18H14BrF3N2.C17H14ClFN2/c1-2-29-27(33)31-15-14-22-23-16-20(28)10-13-24(23)30-25(22)26(31)19-8-11-21(12-9-19)32-17-18-6-4-3-5-7-18;1-2-3-5-10-22-23-19(20-15-18(24)11-12-21(20)25-23)13-14-26(22)16-17-8-6-4-7-9-17;19-12-4-5-15-14(9-12)13-6-7-23-16(17(13)24-15)10-2-1-3-11(8-10)18(20,21)22;18-10-5-6-15-13(9-10)11-7-8-20-16(17(11)21-15)12-3-1-2-4-14(12)19/h3-13,16,26,30H,2,14-15,17H2,1H3,(H,29,33);4,6-9,11-12,15,22,25H,2-3,5,10,13-14,16H2,1H3;1-5,8-9,16,23-24H,6-7H2;1-6,9,16,20-21H,7-8H2
InChIKey	ZTHLOTCDXJYMSN-UHFFFAOYSA-N
XLogP	22.12
TPSA	114.96 Å²
H-Bond Donors	7
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.97
LogP ≤ 5	22.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Analyze 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 162214659) is 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCCCCC1c2[nH]c3ccc(Cl)cc3c2CCN1Cc1ccccc1.CCNC(=S)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCc2ccccc2)cc1.FC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Br)cc32)c1.Fc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21.

What is the InChIKey of 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is ZTHLOTCDXJYMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3OS.C23H27ClN2.C18H14BrF3N2.C17H14ClFN2/c1-2-29-27(33)31-15-14-22-23-16-20(28)10-13-24(23)30-25(22)26(31)19-8-11-21(12-9-19)32-17-18-6-4-3-5-7-18;1-2-3-5-10-22-23-19(20-15-18(24)11-12-21(20)25-23)13-14-26(22)16-17-8-6-4-7-9-17;19-12-4-5-15-14(9-12)13-6-7-23-16(17(13)24-15)10-2-1-3-11(8-10)18(20,21)22;18-10-5-6-15-13(9-10)11-7-8-20-16(17(11)21-15)12-3-1-2-4-14(12)19/h3-13,16,26,30H,2,14-15,17H2,1H3,(H,29,33);4,6-9,11-12,15,22,25H,2-3,5,10,13-14,16H2,1H3;1-5,8-9,16,23-24H,6-7H2;1-6,9,16,20-21H,7-8H2.

What are the key properties of 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

Where does this data come from?

All data for 2-benzyl-6-chloro-1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-bromo-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-N-ethyl-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 162214659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).