1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione

C28H31FN4O3 — CID 23526753

IUPAC1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione
SMILESCc1[nH]c2ccc(C(=O)C(=O)N3CCC3)cc2c1C(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C28H31FN4O3/c1-17-15-33(18(2)14-32(17)16-20-5-8-22(29)9-6-20)27(35)25-19(3)30-24-10-7-21(13-23(24)25)26(34)28(36)31-11-4-12-31/h5-10,13,17-18,30H,4,11-12,14-16H2,1-3H3
InChIKeyKQDLYGTZVDPKMN-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.77
Rot. Bonds5

About 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione

1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione (PubChem CID 23526753) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione
PubChem CID23526753
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione
SMILESCc1[nH]c2ccc(C(=O)C(=O)N3CCC3)cc2c1C(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C28H31FN4O3/c1-17-15-33(18(2)14-32(17)16-20-5-8-22(29)9-6-20)27(35)25-19(3)30-24-10-7-21(13-23(24)25)26(34)28(36)31-11-4-12-31/h5-10,13,17-18,30H,4,11-12,14-16H2,1-3H3
InChIKeyKQDLYGTZVDPKMN-UHFFFAOYSA-N
XLogP3.77
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 10165519
methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
CID 10161985
propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
CID 10300235
2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
CID 23526775
2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone
CID 142143037
2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide
CID 142142995
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 23433308
N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide
CID 142143023
ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen
CID 143310861
1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 138530088
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate
CID 23526804
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 141088327

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione?
The IUPAC name of 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione (CID 23526753) is 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione?
The canonical SMILES for 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione is Cc1[nH]c2ccc(C(=O)C(=O)N3CCC3)cc2c1C(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione?
The InChIKey is KQDLYGTZVDPKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-17-15-33(18(2)14-32(17)16-20-5-8-22(29)9-6-20)27(35)25-19(3)30-24-10-7-21(13-23(24)25)26(34)28(36)31-11-4-12-31/h5-10,13,17-18,30H,4,11-12,14-16H2,1-3H3.
What are the key properties of 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione?
1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione has a molecular weight of 490.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione is sourced from PubChem (CID 23526753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).