2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide

C29H36ClN3O4 — CID 67563522

IUPAC2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide
SMILESCCCCCC(NC(C)=O)(C(=O)N(CC)CC)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12
InChIInChI=1S/C29H36ClN3O4/c1-6-9-10-17-29(31-20(5)34,28(37)32(7-2)8-3)26-19(4)33(25-16-15-23(35)18-24(25)26)27(36)21-11-13-22(30)14-12-21/h11-16,18,35H,6-10,17H2,1-5H3,(H,31,34)
InChIKeyHKFZCWSXJIAULW-UHFFFAOYSA-N
MW526.08 g/mol
LogP5.78
Rot. Bonds10

About 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide

2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide (PubChem CID 67563522) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide.

Molecular Properties

Compound Name2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide
PubChem CID67563522
Molecular FormulaC29H36ClN3O4
Molecular Weight526.08 g/mol
Exact Mass525.24
IUPAC Name2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide
SMILESCCCCCC(NC(C)=O)(C(=O)N(CC)CC)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12
InChIInChI=1S/C29H36ClN3O4/c1-6-9-10-17-29(31-20(5)34,28(37)32(7-2)8-3)26-19(4)33(25-16-15-23(35)18-24(25)26)27(36)21-11-13-22(30)14-12-21/h11-16,18,35H,6-10,17H2,1-5H3,(H,31,34)
InChIKeyHKFZCWSXJIAULW-UHFFFAOYSA-N
XLogP5.78
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide?
The IUPAC name of 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide (CID 67563522) is 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide.
What is the SMILES notation for 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide?
The canonical SMILES for 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide is CCCCCC(NC(C)=O)(C(=O)N(CC)CC)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12.
What is the InChIKey of 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide?
The InChIKey is HKFZCWSXJIAULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O4/c1-6-9-10-17-29(31-20(5)34,28(37)32(7-2)8-3)26-19(4)33(25-16-15-23(35)18-24(25)26)27(36)21-11-13-22(30)14-12-21/h11-16,18,35H,6-10,17H2,1-5H3,(H,31,34).
What are the key properties of 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide?
2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide has a molecular weight of 526.08 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide is sourced from PubChem (CID 67563522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).