2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C28H28Cl2N4O4 — CID 18412233

IUPAC2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)N1CCN(CCOC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)CC1
InChIInChI=1S/C28H28Cl2N4O4/c1-2-37-28(36)33-11-9-32(10-12-33)13-14-38-27(35)24-16-22-21-5-3-4-6-25(21)34(26(22)17-31-24)18-19-15-20(29)7-8-23(19)30/h3-8,15-17H,2,9-14,18H2,1H3
InChIKeyVBJCWPXMVPHWQG-UHFFFAOYSA-N
MW555.46 g/mol
LogP5.48
Rot. Bonds7

About 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18412233) has the molecular formula C28H28Cl2N4O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID18412233
Molecular FormulaC28H28Cl2N4O4
Molecular Weight555.46 g/mol
Exact Mass554.15
IUPAC Name2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)N1CCN(CCOC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)CC1
InChIInChI=1S/C28H28Cl2N4O4/c1-2-37-28(36)33-11-9-32(10-12-33)13-14-38-27(35)24-16-22-21-5-3-4-6-25(21)34(26(22)17-31-24)18-19-15-20(29)7-8-23(19)30/h3-8,15-17H,2,9-14,18H2,1H3
InChIKeyVBJCWPXMVPHWQG-UHFFFAOYSA-N
XLogP5.48
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 18412233) is 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)N1CCN(CCOC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)CC1.
What is the InChIKey of 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VBJCWPXMVPHWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4/c1-2-37-28(36)33-11-9-32(10-12-33)13-14-38-27(35)24-16-22-21-5-3-4-6-25(21)34(26(22)17-31-24)18-19-15-20(29)7-8-23(19)30/h3-8,15-17H,2,9-14,18H2,1H3.
What are the key properties of 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 555.46 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18412233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).