2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide

C28H33FN4O4 — CID 142142979

IUPAC2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOCn1c(C)c(C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c2cc(C(=O)C(=O)N(C)C)ccc21
InChIInChI=1S/C28H33FN4O4/c1-18-15-31(16-20-6-9-22(29)10-7-20)12-13-32(18)27(35)25-19(2)33(17-37-5)24-11-8-21(14-23(24)25)26(34)28(36)30(3)4/h6-11,14,18H,12-13,15-17H2,1-5H3/t18-/m1/s1
InChIKeyUJVMQOZEHXHXKV-GOSISDBHSA-N
MW508.59 g/mol
LogP3.31
Rot. Bonds7

About 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide

2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 142142979) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID142142979
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOCn1c(C)c(C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c2cc(C(=O)C(=O)N(C)C)ccc21
InChIInChI=1S/C28H33FN4O4/c1-18-15-31(16-20-6-9-22(29)10-7-20)12-13-32(18)27(35)25-19(2)33(17-37-5)24-11-8-21(14-23(24)25)26(34)28(36)30(3)4/h6-11,14,18H,12-13,15-17H2,1-5H3/t18-/m1/s1
InChIKeyUJVMQOZEHXHXKV-GOSISDBHSA-N
XLogP3.31
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide (CID 142142979) is 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide is COCn1c(C)c(C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c2cc(C(=O)C(=O)N(C)C)ccc21.
What is the InChIKey of 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is UJVMQOZEHXHXKV-GOSISDBHSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-18-15-31(16-20-6-9-22(29)10-7-20)12-13-32(18)27(35)25-19(2)33(17-37-5)24-11-8-21(14-23(24)25)26(34)28(36)30(3)4/h6-11,14,18H,12-13,15-17H2,1-5H3/t18-/m1/s1.
What are the key properties of 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide?
2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 508.59 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 142142979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).