2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

C28H29ClFN5O3 — CID 46232540

IUPAC2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN(C(C#N)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIInChI=1S/C28H29ClFN5O3/c1-16-14-35(17(2)13-34(16)25(12-31)18-6-8-19(30)9-7-18)27(37)21-10-20-22(26(36)28(38)32(3)4)15-33(5)24(20)11-23(21)29/h6-11,15-17,25H,13-14H2,1-5H3/t16-,17+,25?/m0/s1
InChIKeyLISOOUOQQLDDSO-WAPIFTKLSA-N
MW538.02 g/mol
LogP4.04
Rot. Bonds5

About 2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 46232540) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is 2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID46232540
Molecular FormulaC28H29ClFN5O3
Molecular Weight538.02 g/mol
Exact Mass537.19
IUPAC Name2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN(C(C#N)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIInChI=1S/C28H29ClFN5O3/c1-16-14-35(17(2)13-34(16)25(12-31)18-6-8-19(30)9-7-18)27(37)21-10-20-22(26(36)28(38)32(3)4)15-33(5)24(20)11-23(21)29/h6-11,15-17,25H,13-14H2,1-5H3/t16-,17+,25?/m0/s1
InChIKeyLISOOUOQQLDDSO-WAPIFTKLSA-N
XLogP4.04
TPSA89.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 54.04
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-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 46232540) is 2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is C[C@@H]1CN(C(C#N)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is LISOOUOQQLDDSO-WAPIFTKLSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-16-14-35(17(2)13-34(16)25(12-31)18-6-8-19(30)9-7-18)27(37)21-10-20-22(26(36)28(38)32(3)4)15-33(5)24(20)11-23(21)29/h6-11,15-17,25H,13-14H2,1-5H3/t16-,17+,25?/m0/s1.
What are the key properties of 2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 538.02 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-[(2R,5S)-4-[cyano-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 46232540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).