methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate

C30H33ClN6O5 — CID 66614365

About methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate

methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 66614365) has the molecular formula C30H33ClN6O5 and a molecular weight of 593.08 g/mol. Its IUPAC name is methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate
• PubChem CID: 66614365
• Molecular Formula: C30H33ClN6O5
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.22
• IUPAC Name: methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(CCOc2ccc(-c3cc(C(N)=O)c4[nH]c5cc(N6CCOCC6)ccc5c4n3)cc2Cl)CC1
• InChI: InChI=1S/C30H33ClN6O5/c1-40-30(39)37-8-6-35(7-9-37)10-15-42-26-5-2-19(16-23(26)31)24-18-22(29(32)38)28-27(33-24)21-4-3-20(17-25(21)34-28)36-11-13-41-14-12-36/h2-5,16-18,34H,6-15H2,1H3,(H2,32,38)
• InChIKey: AUCIEOAQYIVRSV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 126.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate (CID 66614365) is methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCOc2ccc(-c3cc(C(N)=O)c4[nH]c5cc(N6CCOCC6)ccc5c4n3)cc2Cl)CC1.

What is the InChIKey of methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate?

The InChIKey is AUCIEOAQYIVRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O5/c1-40-30(39)37-8-6-35(7-9-37)10-15-42-26-5-2-19(16-23(26)31)24-18-22(29(32)38)28-27(33-24)21-4-3-20(17-25(21)34-28)36-11-13-41-14-12-36/h2-5,16-18,34H,6-15H2,1H3,(H2,32,38).

What are the key properties of methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate?

methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 593.08 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66614365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).