1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione

C26H27ClFN3O3 — CID 58907991

IUPAC1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione
SMILESCC(=O)C(=O)c1cn(C)c2cc(Cl)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)cc12
InChIInChI=1S/C26H27ClFN3O3/c1-15-12-31(16(2)11-30(15)13-18-5-7-19(28)8-6-18)26(34)21-9-20-22(25(33)17(3)32)14-29(4)24(20)10-23(21)27/h5-10,14-16H,11-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyNBIBYCCZFGPNAG-JKSUJKDBSA-N
MW483.97 g/mol
LogP4.48
Rot. Bonds5

About 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione

1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione (PubChem CID 58907991) has the molecular formula C26H27ClFN3O3 and a molecular weight of 483.97 g/mol. Its IUPAC name is 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione
PubChem CID58907991
Molecular FormulaC26H27ClFN3O3
Molecular Weight483.97 g/mol
Exact Mass483.17
IUPAC Name1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione
SMILESCC(=O)C(=O)c1cn(C)c2cc(Cl)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)cc12
InChIInChI=1S/C26H27ClFN3O3/c1-15-12-31(16(2)11-30(15)13-18-5-7-19(28)8-6-18)26(34)21-9-20-22(25(33)17(3)32)14-29(4)24(20)10-23(21)27/h5-10,14-16H,11-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyNBIBYCCZFGPNAG-JKSUJKDBSA-N
XLogP4.48
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide
CID 59989964
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 59989959
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 23433308
2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957
1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 162151286
4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate
CID 159941549
ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate
CID 10153044
ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate
CID 59989962
ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate
CID 58905306
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate
CID 23526804
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-N-ethyl-N-methyl-2-oxoacetamide
CID 20763791
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione?
The IUPAC name of 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione (CID 58907991) is 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione.
What is the SMILES notation for 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione?
The canonical SMILES for 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione is CC(=O)C(=O)c1cn(C)c2cc(Cl)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)cc12.
What is the InChIKey of 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione?
The InChIKey is NBIBYCCZFGPNAG-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H27ClFN3O3/c1-15-12-31(16(2)11-30(15)13-18-5-7-19(28)8-6-18)26(34)21-9-20-22(25(33)17(3)32)14-29(4)24(20)10-23(21)27/h5-10,14-16H,11-13H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione?
1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione has a molecular weight of 483.97 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione is sourced from PubChem (CID 58907991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).