2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide

C34H39N7O4 — CID 10008868

IUPAC2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide
SMILESNCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(N4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)cc3)cc12
InChIInChI=1S/C34H39N7O4/c35-11-9-23-19-37-31-7-5-27(17-29(23)31)44-21-33(42)39-25-1-3-26(4-2-25)40-13-15-41(16-14-40)34(43)22-45-28-6-8-32-30(18-28)24(10-12-36)20-38-32/h1-8,17-20,37-38H,9-16,21-22,35-36H2,(H,39,42)
InChIKeyLYNZLARMPRESRP-UHFFFAOYSA-N
MW609.73 g/mol
LogP3.40
Rot. Bonds12

About 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide

2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide (PubChem CID 10008868) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide
PubChem CID10008868
Molecular FormulaC34H39N7O4
Molecular Weight609.73 g/mol
Exact Mass609.31
IUPAC Name2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide
SMILESNCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(N4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)cc3)cc12
InChIInChI=1S/C34H39N7O4/c35-11-9-23-19-37-31-7-5-27(17-29(23)31)44-21-33(42)39-25-1-3-26(4-2-25)40-13-15-41(16-14-40)34(43)22-45-28-6-8-32-30(18-28)24(10-12-36)20-38-32/h1-8,17-20,37-38H,9-16,21-22,35-36H2,(H,39,42)
InChIKeyLYNZLARMPRESRP-UHFFFAOYSA-N
XLogP3.40
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide (CID 10008868) is 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide is NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(N4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)cc3)cc12.
What is the InChIKey of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide?
The InChIKey is LYNZLARMPRESRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4/c35-11-9-23-19-37-31-7-5-27(17-29(23)31)44-21-33(42)39-25-1-3-26(4-2-25)40-13-15-41(16-14-40)34(43)22-45-28-6-8-32-30(18-28)24(10-12-36)20-38-32/h1-8,17-20,37-38H,9-16,21-22,35-36H2,(H,39,42).
What are the key properties of 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide?
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 609.73 g/mol, XLogP of 3.40, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 10008868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).