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

C34H47N3O4 — CID 67562415

IUPAC2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide
SMILESCCCCCC(NC(C)=O)(C(=O)N(CC)CC)c1c(C)n(C(=O)c2ccc(CCCC)cc2)c2ccc(OC)cc12
InChIInChI=1S/C34H47N3O4/c1-8-12-14-22-34(35-25(6)38,33(40)36(10-3)11-4)31-24(5)37(30-21-20-28(41-7)23-29(30)31)32(39)27-18-16-26(17-19-27)15-13-9-2/h16-21,23H,8-15,22H2,1-7H3,(H,35,38)
InChIKeyMDYMJUKHAOUBNL-UHFFFAOYSA-N
MW561.77 g/mol
LogP6.77
Rot. Bonds14

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

2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide (PubChem CID 67562415) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is 2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide.

Molecular Properties

Compound Name2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide
PubChem CID67562415
Molecular FormulaC34H47N3O4
Molecular Weight561.77 g/mol
Exact Mass561.36
IUPAC Name2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide
SMILESCCCCCC(NC(C)=O)(C(=O)N(CC)CC)c1c(C)n(C(=O)c2ccc(CCCC)cc2)c2ccc(OC)cc12
InChIInChI=1S/C34H47N3O4/c1-8-12-14-22-34(35-25(6)38,33(40)36(10-3)11-4)31-24(5)37(30-21-20-28(41-7)23-29(30)31)32(39)27-18-16-26(17-19-27)15-13-9-2/h16-21,23H,8-15,22H2,1-7H3,(H,35,38)
InChIKeyMDYMJUKHAOUBNL-UHFFFAOYSA-N
XLogP6.77
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide
CID 67563522
2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide
CID 67561826
2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide
CID 67562401
2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide
CID 67563688
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
ethane;(5-methoxy-2,3-dimethylindol-1-yl)-(4-methylphenyl)methanone
CID 142926296
2-[1-[4-(2-ethoxyethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 10157521
8-[acetyl-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]amino]-N,N-diethyloctanamide
CID 67649900
N-butyl-2-[[2-[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]acetyl]amino]-N-methylheptanamide
CID 67563555
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide?
The IUPAC name of 2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide (CID 67562415) is 2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide.
What is the SMILES notation for 2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide?
The canonical SMILES for 2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide is CCCCCC(NC(C)=O)(C(=O)N(CC)CC)c1c(C)n(C(=O)c2ccc(CCCC)cc2)c2ccc(OC)cc12.
What is the InChIKey of 2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide?
The InChIKey is MDYMJUKHAOUBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-8-12-14-22-34(35-25(6)38,33(40)36(10-3)11-4)31-24(5)37(30-21-20-28(41-7)23-29(30)31)32(39)27-18-16-26(17-19-27)15-13-9-2/h16-21,23H,8-15,22H2,1-7H3,(H,35,38).
What are the key properties of 2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide?
2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide has a molecular weight of 561.77 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide is sourced from PubChem (CID 67562415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).