ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate

C30H39N3O5 — CID 10506180

IUPACethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate
SMILESCCOC(=O)CCCN(CCCC(=O)OCC)c1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C30H39N3O5/c1-4-37-29(35)13-9-17-32(18-10-14-30(36)38-5-2)24-15-16-27-26(19-24)25(20-28(31)34)22(3)33(27)21-23-11-7-6-8-12-23/h6-8,11-12,15-16,19H,4-5,9-10,13-14,17-18,20-21H2,1-3H3,(H2,31,34)
InChIKeyJFCWRZFUHJYOJT-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.52
Rot. Bonds15

About ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate

ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate (PubChem CID 10506180) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate
PubChem CID10506180
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Nameethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate
SMILESCCOC(=O)CCCN(CCCC(=O)OCC)c1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C30H39N3O5/c1-4-37-29(35)13-9-17-32(18-10-14-30(36)38-5-2)24-15-16-27-26(19-24)25(20-28(31)34)22(3)33(27)21-23-11-7-6-8-12-23/h6-8,11-12,15-16,19H,4-5,9-10,13-14,17-18,20-21H2,1-3H3,(H2,31,34)
InChIKeyJFCWRZFUHJYOJT-UHFFFAOYSA-N
XLogP4.52
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate?
The IUPAC name of ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate (CID 10506180) is ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate?
The canonical SMILES for ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate is CCOC(=O)CCCN(CCCC(=O)OCC)c1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1.
What is the InChIKey of ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate?
The InChIKey is JFCWRZFUHJYOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-4-37-29(35)13-9-17-32(18-10-14-30(36)38-5-2)24-15-16-27-26(19-24)25(20-28(31)34)22(3)33(27)21-23-11-7-6-8-12-23/h6-8,11-12,15-16,19H,4-5,9-10,13-14,17-18,20-21H2,1-3H3,(H2,31,34).
What are the key properties of ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate?
ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate has a molecular weight of 521.66 g/mol, XLogP of 4.52, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate is sourced from PubChem (CID 10506180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).