2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate

C28H35N3O7 — CID 70535695

IUPAC2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)Oc3ccc(CC(=O)OCCOC(=O)C(N)CCCCN)cc3)c2c1
InChIInChI=1S/C28H35N3O7/c1-18-22(23-16-21(35-2)10-11-25(23)31-18)17-27(33)38-20-8-6-19(7-9-20)15-26(32)36-13-14-37-28(34)24(30)5-3-4-12-29/h6-11,16,24,31H,3-5,12-15,17,29-30H2,1-2H3
InChIKeyVFAMFILUVRDBGY-UHFFFAOYSA-N
MW525.60 g/mol
LogP2.72
Rot. Bonds14

About 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate

2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate (PubChem CID 70535695) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate.

Molecular Properties

Compound Name2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate
PubChem CID70535695
Molecular FormulaC28H35N3O7
Molecular Weight525.60 g/mol
Exact Mass525.25
IUPAC Name2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)Oc3ccc(CC(=O)OCCOC(=O)C(N)CCCCN)cc3)c2c1
InChIInChI=1S/C28H35N3O7/c1-18-22(23-16-21(35-2)10-11-25(23)31-18)17-27(33)38-20-8-6-19(7-9-20)15-26(32)36-13-14-37-28(34)24(30)5-3-4-12-29/h6-11,16,24,31H,3-5,12-15,17,29-30H2,1-2H3
InChIKeyVFAMFILUVRDBGY-UHFFFAOYSA-N
XLogP2.72
TPSA155.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate?
The IUPAC name of 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate (CID 70535695) is 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate.
What is the SMILES notation for 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate?
The canonical SMILES for 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate is COc1ccc2[nH]c(C)c(CC(=O)Oc3ccc(CC(=O)OCCOC(=O)C(N)CCCCN)cc3)c2c1.
What is the InChIKey of 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate?
The InChIKey is VFAMFILUVRDBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-18-22(23-16-21(35-2)10-11-25(23)31-18)17-27(33)38-20-8-6-19(7-9-20)15-26(32)36-13-14-37-28(34)24(30)5-3-4-12-29/h6-11,16,24,31H,3-5,12-15,17,29-30H2,1-2H3.
What are the key properties of 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate?
2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate has a molecular weight of 525.60 g/mol, XLogP of 2.72, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate is sourced from PubChem (CID 70535695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).