3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide

C36H35Cl2N5O4 — CID 68500042

About 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide

3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide (PubChem CID 68500042) has the molecular formula C36H35Cl2N5O4 and a molecular weight of 672.61 g/mol. Its IUPAC name is 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide
• PubChem CID: 68500042
• Molecular Formula: C36H35Cl2N5O4
• Molecular Weight: 672.61 g/mol
• Exact Mass: 671.21
• IUPAC Name: 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide
• SMILES: CCCOc1ccc(CN2CCN(C(=O)c3cc4cc(Oc5ccc(NC(=O)c6ccc(Cl)c(Cl)c6)cn5)ccc4n3C)CC2)cc1
• InChI: InChI=1S/C36H35Cl2N5O4/c1-3-18-46-28-8-4-24(5-9-28)23-42-14-16-43(17-15-42)36(45)33-21-26-19-29(10-12-32(26)41(33)2)47-34-13-7-27(22-39-34)40-35(44)25-6-11-30(37)31(38)20-25/h4-13,19-22H,3,14-18,23H2,1-2H3,(H,40,44)
• InChIKey: QHCCQAJEQBEWIJ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.61
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide (CID 68500042) is 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide is CCCOc1ccc(CN2CCN(C(=O)c3cc4cc(Oc5ccc(NC(=O)c6ccc(Cl)c(Cl)c6)cn5)ccc4n3C)CC2)cc1.

What is the InChIKey of 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide?

The InChIKey is QHCCQAJEQBEWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N5O4/c1-3-18-46-28-8-4-24(5-9-28)23-42-14-16-43(17-15-42)36(45)33-21-26-19-29(10-12-32(26)41(33)2)47-34-13-7-27(22-39-34)40-35(44)25-6-11-30(37)31(38)20-25/h4-13,19-22H,3,14-18,23H2,1-2H3,(H,40,44).

What are the key properties of 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide?

3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide has a molecular weight of 672.61 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[6-[1-methyl-2-[4-[(4-propoxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]benzamide is sourced from PubChem (CID 68500042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).