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

C30H36FN5O3 — CID 10165519

IUPAC1-[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
SMILESCc1[nH]c2ccc(C(=O)C(=O)N3CCN(C)CC3)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C30H36FN5O3/c1-19-17-36(20(2)16-35(19)18-22-5-8-24(31)9-6-22)29(38)27-21(3)32-26-10-7-23(15-25(26)27)28(37)30(39)34-13-11-33(4)12-14-34/h5-10,15,19-20,32H,11-14,16-18H2,1-4H3/t19-,20+/m0/s1
InChIKeyKIRMTDHOEODSRE-VQTJNVASSA-N
MW533.65 g/mol
LogP3.31
Rot. Bonds5

About 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

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 (PubChem CID 10165519) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID10165519
Molecular FormulaC30H36FN5O3
Molecular Weight533.65 g/mol
Exact Mass533.28
IUPAC Name1-[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
SMILESCc1[nH]c2ccc(C(=O)C(=O)N3CCN(C)CC3)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C30H36FN5O3/c1-19-17-36(20(2)16-35(19)18-22-5-8-24(31)9-6-22)29(38)27-21(3)32-26-10-7-23(15-25(26)27)28(37)30(39)34-13-11-33(4)12-14-34/h5-10,15,19-20,32H,11-14,16-18H2,1-4H3/t19-,20+/m0/s1
InChIKeyKIRMTDHOEODSRE-VQTJNVASSA-N
XLogP3.31
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c2ccc(C(=O)C(=O)N3CCN(C)CC3)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is KIRMTDHOEODSRE-VQTJNVASSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-19-17-36(20(2)16-35(19)18-22-5-8-24(31)9-6-22)29(38)27-21(3)32-26-10-7-23(15-25(26)27)28(37)30(39)34-13-11-33(4)12-14-34/h5-10,15,19-20,32H,11-14,16-18H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 533.65 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10165519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).