1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one

C31H39FN4O3 — CID 90126703

IUPAC1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ccc(C(O)c4ccc(F)cc4)cc32)C1
InChIInChI=1S/C31H39FN4O3/c1-19-14-35(30(39)21(19)3)16-25-13-33-20(2)15-34(25)17-28(37)36-18-31(4,5)26-11-8-23(12-27(26)36)29(38)22-6-9-24(32)10-7-22/h6-12,20,25,29,33,38H,13-18H2,1-5H3/t20-,25-,29?/m1/s1
InChIKeyBTKIYHTZYSRCPU-YKFMSFECSA-N
MW534.68 g/mol
LogP3.37
Rot. Bonds6

About 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one

1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 90126703) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID90126703
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Name1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ccc(C(O)c4ccc(F)cc4)cc32)C1
InChIInChI=1S/C31H39FN4O3/c1-19-14-35(30(39)21(19)3)16-25-13-33-20(2)15-34(25)17-28(37)36-18-31(4,5)26-11-8-23(12-27(26)36)29(38)22-6-9-24(32)10-7-22/h6-12,20,25,29,33,38H,13-18H2,1-5H3/t20-,25-,29?/m1/s1
InChIKeyBTKIYHTZYSRCPU-YKFMSFECSA-N
XLogP3.37
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one 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-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one (CID 90126703) is 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one is CC1=C(C)C(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ccc(C(O)c4ccc(F)cc4)cc32)C1.
What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is BTKIYHTZYSRCPU-YKFMSFECSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-19-14-35(30(39)21(19)3)16-25-13-33-20(2)15-34(25)17-28(37)36-18-31(4,5)26-11-8-23(12-27(26)36)29(38)22-6-9-24(32)10-7-22/h6-12,20,25,29,33,38H,13-18H2,1-5H3/t20-,25-,29?/m1/s1.
What are the key properties of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?
1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 534.68 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 90126703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).