4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid

C26H32N2O3S — CID 10766074

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCC(=O)O)c(C(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C26H32N2O3S/c1-4-22-21(15-25(27)29)20-14-24(32-12-8-11-26(30)31)19(17(2)3)13-23(20)28(22)16-18-9-6-5-7-10-18/h5-7,9-10,13-14,17H,4,8,11-12,15-16H2,1-3H3,(H2,27,29)(H,30,31)
InChIKeyKPHDLVKBCUWKHV-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.36
Rot. Bonds11

About 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid (PubChem CID 10766074) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid
PubChem CID10766074
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCC(=O)O)c(C(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C26H32N2O3S/c1-4-22-21(15-25(27)29)20-14-24(32-12-8-11-26(30)31)19(17(2)3)13-23(20)28(22)16-18-9-6-5-7-10-18/h5-7,9-10,13-14,17H,4,8,11-12,15-16H2,1-3H3,(H2,27,29)(H,30,31)
InChIKeyKPHDLVKBCUWKHV-UHFFFAOYSA-N
XLogP5.36
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid (CID 10766074) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid is CCc1c(CC(N)=O)c2cc(SCCCC(=O)O)c(C(C)C)cc2n1Cc1ccccc1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid?
The InChIKey is KPHDLVKBCUWKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-4-22-21(15-25(27)29)20-14-24(32-12-8-11-26(30)31)19(17(2)3)13-23(20)28(22)16-18-9-6-5-7-10-18/h5-7,9-10,13-14,17H,4,8,11-12,15-16H2,1-3H3,(H2,27,29)(H,30,31).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid has a molecular weight of 452.62 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-propan-2-ylindol-5-yl]sulfanylbutanoic acid is sourced from PubChem (CID 10766074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).