(2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol

C42H46Cl2N6O — CID 143798755

About (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol

(2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol (PubChem CID 143798755) has the molecular formula C42H46Cl2N6O and a molecular weight of 721.78 g/mol. Its IUPAC name is (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol
• PubChem CID: 143798755
• Molecular Formula: C42H46Cl2N6O
• Molecular Weight: 721.78 g/mol
• Exact Mass: 720.31
• IUPAC Name: (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol
• SMILES: Cc1ccc(CCCn2c3c(c4cc(Cl)ccc42)CN(CCc2ccc([C@](C)(O)Cn4c5c(c6cc(Cl)ccc64)CN(C)CC5)cn2)CC3)cn1
• InChI: InChI=1S/C42H46Cl2N6O/c1-28-6-7-29(23-45-28)5-4-17-49-38-12-9-31(43)22-35(38)37-26-48(20-16-40(37)49)19-14-33-11-8-30(24-46-33)42(2,51)27-50-39-13-10-32(44)21-34(39)36-25-47(3)18-15-41(36)50/h6-13,21-24,51H,4-5,14-20,25-27H2,1-3H3/t42-/m1/s1
• InChIKey: TZXBHWDRHMEPLG-HUESYALOSA-N
• XLogP: 8.13
• TPSA: 62.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.78
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol?

The IUPAC name of (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol (CID 143798755) is (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol.

What is the SMILES notation for (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol?

The canonical SMILES for (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol is Cc1ccc(CCCn2c3c(c4cc(Cl)ccc42)CN(CCc2ccc([C@](C)(O)Cn4c5c(c6cc(Cl)ccc64)CN(C)CC5)cn2)CC3)cn1.

What is the InChIKey of (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol?

The InChIKey is TZXBHWDRHMEPLG-HUESYALOSA-N. The full InChI is InChI=1S/C42H46Cl2N6O/c1-28-6-7-29(23-45-28)5-4-17-49-38-12-9-31(43)22-35(38)37-26-48(20-16-40(37)49)19-14-33-11-8-30(24-46-33)42(2,51)27-50-39-13-10-32(44)21-34(39)36-25-47(3)18-15-41(36)50/h6-13,21-24,51H,4-5,14-20,25-27H2,1-3H3/t42-/m1/s1.

What are the key properties of (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol?

(2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol has a molecular weight of 721.78 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 143798755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).