1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

C32H39FN4O4 — CID 58820170

IUPAC1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]c(C)c(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1C[C@H](C)C(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C32H39FN4O4/c1-19-18-37(20(2)14-23(19)15-22-6-8-24(33)9-7-22)31(39)26-16-25-27(17-28(26)41-5)34-21(3)29(25)30(38)32(40)36-12-10-35(4)11-13-36/h6-9,16-17,19-20,23,34H,10-15,18H2,1-5H3/t19-,20+,23?/m0/s1
InChIKeySXUYIUGPWDBLHS-RCCQNZRSSA-N
MW562.69 g/mol
LogP4.31
Rot. Bonds6

About 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione

1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 58820170) has the molecular formula C32H39FN4O4 and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID58820170
Molecular FormulaC32H39FN4O4
Molecular Weight562.69 g/mol
Exact Mass562.30
IUPAC Name1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]c(C)c(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1C[C@H](C)C(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C32H39FN4O4/c1-19-18-37(20(2)14-23(19)15-22-6-8-24(33)9-7-22)31(39)26-16-25-27(17-28(26)41-5)34-21(3)29(25)30(38)32(40)36-12-10-35(4)11-13-36/h6-9,16-17,19-20,23,34H,10-15,18H2,1-5H3/t19-,20+,23?/m0/s1
InChIKeySXUYIUGPWDBLHS-RCCQNZRSSA-N
XLogP4.31
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (CID 58820170) is 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is COc1cc2[nH]c(C)c(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1C[C@H](C)C(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is SXUYIUGPWDBLHS-RCCQNZRSSA-N. The full InChI is InChI=1S/C32H39FN4O4/c1-19-18-37(20(2)14-23(19)15-22-6-8-24(33)9-7-22)31(39)26-16-25-27(17-28(26)41-5)34-21(3)29(25)30(38)32(40)36-12-10-35(4)11-13-36/h6-9,16-17,19-20,23,34H,10-15,18H2,1-5H3/t19-,20+,23?/m0/s1.
What are the key properties of 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione?
1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 562.69 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperidine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 58820170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).