bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride

C130H135Cl9N14O13 — CID 158231540

About bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride

bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride (PubChem CID 158231540) has the molecular formula C130H135Cl9N14O13 and a molecular weight of 2420.67 g/mol. Its IUPAC name is bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride.

Molecular Properties

• Compound Name: bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride
• PubChem CID: 158231540
• Molecular Formula: C130H135Cl9N14O13
• Molecular Weight: 2420.67 g/mol
• Exact Mass: 2414.75
• IUPAC Name: bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(OC)cc1.COc1ccc([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.Cl.Cl.Cl.NCCc1c[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/5C18H17ClN2O.2C11H13NO3.C10H11ClN2.C8H10O2.3ClH/c5*1-22-13-5-2-11(3-6-13)17-18-14(8-9-20-17)15-10-12(19)4-7-16(15)21-18;2*1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;1-9-7-3-5-8(10-2)6-4-7;;;/h5*2-7,10,17,20-21H,8-9H2,1H3;2*2-6,10H,7H2,1H3,(H,12,13)(H,14,15);1-2,5-6,13H,3-4,12H2;3-6H,1-2H3;3*1H/t17-;;;;;2*10-;;;;;/m0....00...../s1
• InChIKey: CPDMGQQEGBNPOP-AFOQCYALSA-N
• XLogP: 27.25
• TPSA: 378.32 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2420.67
LogP ≤ 5	27.25
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride?

The IUPAC name of bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride (CID 158231540) is bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride.

What is the SMILES notation for bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride?

The canonical SMILES for bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride is CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.COc1ccc(OC)cc1.COc1ccc([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.Cl.Cl.Cl.NCCc1c[nH]c2ccc(Cl)cc12.

What is the InChIKey of bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride?

The InChIKey is CPDMGQQEGBNPOP-AFOQCYALSA-N. The full InChI is InChI=1S/5C18H17ClN2O.2C11H13NO3.C10H11ClN2.C8H10O2.3ClH/c5*1-22-13-5-2-11(3-6-13)17-18-14(8-9-20-17)15-10-12(19)4-7-16(15)21-18;2*1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;1-9-7-3-5-8(10-2)6-4-7;;;/h5*2-7,10,17,20-21H,8-9H2,1H3;2*2-6,10H,7H2,1H3,(H,12,13)(H,14,15);1-2,5-6,13H,3-4,12H2;3-6H,1-2H3;3*1H/t17-;;;;;2*10-;;;;;/m0....00...../s1.

What are the key properties of bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride?

bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride has a molecular weight of 2420.67 g/mol, XLogP of 27.25, 22 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride is sourced from PubChem (CID 158231540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).