[3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate

C38H47N3O4 — CID 67650651

IUPAC[3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate
SMILESCCCCN(C)C(=O)CCCCCCCN(C(C)=O)c1c(C)n(Cc2ccccc2)c2ccc(OC(=O)c3ccccc3)cc12
InChIInChI=1S/C38H47N3O4/c1-5-6-25-39(4)36(43)22-16-8-7-9-17-26-40(30(3)42)37-29(2)41(28-31-18-12-10-13-19-31)35-24-23-33(27-34(35)37)45-38(44)32-20-14-11-15-21-32/h10-15,18-21,23-24,27H,5-9,16-17,22,25-26,28H2,1-4H3
InChIKeyFROIVVUSDHJKEY-UHFFFAOYSA-N
MW609.81 g/mol
LogP8.17
Rot. Bonds16

About [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate

[3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate (PubChem CID 67650651) has the molecular formula C38H47N3O4 and a molecular weight of 609.81 g/mol. Its IUPAC name is [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate.

Molecular Properties

Compound Name[3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate
PubChem CID67650651
Molecular FormulaC38H47N3O4
Molecular Weight609.81 g/mol
Exact Mass609.36
IUPAC Name[3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate
SMILESCCCCN(C)C(=O)CCCCCCCN(C(C)=O)c1c(C)n(Cc2ccccc2)c2ccc(OC(=O)c3ccccc3)cc12
InChIInChI=1S/C38H47N3O4/c1-5-6-25-39(4)36(43)22-16-8-7-9-17-26-40(30(3)42)37-29(2)41(28-31-18-12-10-13-19-31)35-24-23-33(27-34(35)37)45-38(44)32-20-14-11-15-21-32/h10-15,18-21,23-24,27H,5-9,16-17,22,25-26,28H2,1-4H3
InChIKeyFROIVVUSDHJKEY-UHFFFAOYSA-N
XLogP8.17
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate?
The IUPAC name of [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate (CID 67650651) is [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate.
What is the SMILES notation for [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate?
The canonical SMILES for [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate is CCCCN(C)C(=O)CCCCCCCN(C(C)=O)c1c(C)n(Cc2ccccc2)c2ccc(OC(=O)c3ccccc3)cc12.
What is the InChIKey of [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate?
The InChIKey is FROIVVUSDHJKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O4/c1-5-6-25-39(4)36(43)22-16-8-7-9-17-26-40(30(3)42)37-29(2)41(28-31-18-12-10-13-19-31)35-24-23-33(27-34(35)37)45-38(44)32-20-14-11-15-21-32/h10-15,18-21,23-24,27H,5-9,16-17,22,25-26,28H2,1-4H3.
What are the key properties of [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate?
[3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate has a molecular weight of 609.81 g/mol, XLogP of 8.17, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[acetyl-[8-[butyl(methyl)amino]-8-oxooctyl]amino]-1-benzyl-2-methylindol-5-yl] benzoate is sourced from PubChem (CID 67650651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).