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

C29H31ClFN5O3 — CID 46232541

IUPAC2-[6-chloro-5-[(2R,5S)-4-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN(C(C)(C#N)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIInChI=1S/C29H31ClFN5O3/c1-17-14-36(29(3,16-32)19-7-9-20(31)10-8-19)18(2)13-35(17)27(38)22-11-21-23(26(37)28(39)33(4)5)15-34(6)25(21)12-24(22)30/h7-12,15,17-18H,13-14H2,1-6H3/t17-,18+,29?/m1/s1
InChIKeyWMPPEZSRXIQKHT-YHOPASQISA-N
MW552.05 g/mol
LogP4.22
Rot. Bonds5

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

2-[6-chloro-5-[(2R,5S)-4-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 46232541) has the molecular formula C29H31ClFN5O3 and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-[6-chloro-5-[(2R,5S)-4-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[6-chloro-5-[(2R,5S)-4-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID46232541
Molecular FormulaC29H31ClFN5O3
Molecular Weight552.05 g/mol
Exact Mass551.21
IUPAC Name2-[6-chloro-5-[(2R,5S)-4-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN(C(C)(C#N)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIInChI=1S/C29H31ClFN5O3/c1-17-14-36(29(3,16-32)19-7-9-20(31)10-8-19)18(2)13-35(17)27(38)22-11-21-23(26(37)28(39)33(4)5)15-34(6)25(21)12-24(22)30/h7-12,15,17-18H,13-14H2,1-6H3/t17-,18+,29?/m1/s1
InChIKeyWMPPEZSRXIQKHT-YHOPASQISA-N
XLogP4.22
TPSA89.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-1H-indol-3-yl)ethane-1,2-dione
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2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
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2-(6-chloro-5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10050372
1-[(4-Chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indole
CID 16025956
(4-Benzylpiperidin-1-yl)-[6-chloro-1-[3-(diethylamino)propyl]indol-5-yl]methanone
CID 21133909
2-(6-chloro-5-(1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-5-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25113874
2-(6-chloro-5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426977
2-(6-chloro-5-(4-(2,4-difluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426997
2-(6-chloro-5-((2R,5S)-4-(1-(4-fluorophenyl)ethyl)-2,5-dimethylpiperazine-1-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 46232500

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-[1-cyano-1-(4-fluorophenyl)ethyl]-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-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 46232541) is 2-[6-chloro-5-[(2R,5S)-4-[1-cyano-1-(4-fluorophenyl)ethyl]-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-[1-cyano-1-(4-fluorophenyl)ethyl]-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-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is C[C@@H]1CN(C(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-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is WMPPEZSRXIQKHT-YHOPASQISA-N. The full InChI is InChI=1S/C29H31ClFN5O3/c1-17-14-36(29(3,16-32)19-7-9-20(31)10-8-19)18(2)13-35(17)27(38)22-11-21-23(26(37)28(39)33(4)5)15-34(6)25(21)12-24(22)30/h7-12,15,17-18H,13-14H2,1-6H3/t17-,18+,29?/m1/s1.
What are the key properties of 2-[6-chloro-5-[(2R,5S)-4-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[6-chloro-5-[(2R,5S)-4-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 552.05 g/mol, XLogP of 4.22, 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-[1-cyano-1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 46232541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).