2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide

C32H45N3O3 — CID 67562401

IUPAC2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide
SMILESCCCCCCC(NC(C)=O)(C(=O)N(C)CCCC)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C32H45N3O3/c1-7-9-11-15-20-32(33-25(4)36,31(37)34(5)21-10-8-2)30-24(3)35(23-26-16-13-12-14-17-26)29-19-18-27(38-6)22-28(29)30/h12-14,16-19,22H,7-11,15,20-21,23H2,1-6H3,(H,33,36)
InChIKeyANPJEONSINJYNM-UHFFFAOYSA-N
MW519.73 g/mol
LogP6.57
Rot. Bonds14

About 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide

2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide (PubChem CID 67562401) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide.

Molecular Properties

Compound Name2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide
PubChem CID67562401
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC Name2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide
SMILESCCCCCCC(NC(C)=O)(C(=O)N(C)CCCC)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C32H45N3O3/c1-7-9-11-15-20-32(33-25(4)36,31(37)34(5)21-10-8-2)30-24(3)35(23-26-16-13-12-14-17-26)29-19-18-27(38-6)22-28(29)30/h12-14,16-19,22H,7-11,15,20-21,23H2,1-6H3,(H,33,36)
InChIKeyANPJEONSINJYNM-UHFFFAOYSA-N
XLogP6.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide?
The IUPAC name of 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide (CID 67562401) is 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide.
What is the SMILES notation for 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide?
The canonical SMILES for 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide is CCCCCCC(NC(C)=O)(C(=O)N(C)CCCC)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12.
What is the InChIKey of 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide?
The InChIKey is ANPJEONSINJYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-7-9-11-15-20-32(33-25(4)36,31(37)34(5)21-10-8-2)30-24(3)35(23-26-16-13-12-14-17-26)29-19-18-27(38-6)22-28(29)30/h12-14,16-19,22H,7-11,15,20-21,23H2,1-6H3,(H,33,36).
What are the key properties of 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide?
2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide has a molecular weight of 519.73 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide is sourced from PubChem (CID 67562401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).