2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone

C31H43FN4O3 — CID 123580980

IUPAC2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ccc(C(O)c4ccc(F)cc4)cc32)C(CN2C(C)COCC2C)CN1
InChIInChI=1S/C31H43FN4O3/c1-20-14-34(26(13-33-20)15-35-21(2)17-39-18-22(35)3)16-29(37)36-19-31(4,5)27-11-8-24(12-28(27)36)30(38)23-6-9-25(32)10-7-23/h6-12,20-22,26,30,33,38H,13-19H2,1-5H3
InChIKeyVULVGNSMPIEJOM-UHFFFAOYSA-N
MW538.71 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone

2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone (PubChem CID 123580980) has the molecular formula C31H43FN4O3 and a molecular weight of 538.71 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone
PubChem CID123580980
Molecular FormulaC31H43FN4O3
Molecular Weight538.71 g/mol
Exact Mass538.33
IUPAC Name2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ccc(C(O)c4ccc(F)cc4)cc32)C(CN2C(C)COCC2C)CN1
InChIInChI=1S/C31H43FN4O3/c1-20-14-34(26(13-33-20)15-35-21(2)17-39-18-22(35)3)16-29(37)36-19-31(4,5)27-11-8-24(12-28(27)36)30(38)23-6-9-25(32)10-7-23/h6-12,20-22,26,30,33,38H,13-19H2,1-5H3
InChIKeyVULVGNSMPIEJOM-UHFFFAOYSA-N
XLogP3.30
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone with MolForge

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Related Compounds

2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(3-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118566523
1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 90101925
2-[(2R)-2-[[(3R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 155197319
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 126759728
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 131989776
1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 142773200
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
CID 126506680
6-[(2,4-difluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505519
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 126759708
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 66575131
1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 176773638
1-[8-[(R)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 176773575

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone?
The IUPAC name of 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone (CID 123580980) is 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone.
What is the SMILES notation for 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone?
The canonical SMILES for 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone is CC1CN(CC(=O)N2CC(C)(C)c3ccc(C(O)c4ccc(F)cc4)cc32)C(CN2C(C)COCC2C)CN1.
What is the InChIKey of 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone?
The InChIKey is VULVGNSMPIEJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN4O3/c1-20-14-34(26(13-33-20)15-35-21(2)17-39-18-22(35)3)16-29(37)36-19-31(4,5)27-11-8-24(12-28(27)36)30(38)23-6-9-25(32)10-7-23/h6-12,20-22,26,30,33,38H,13-19H2,1-5H3.
What are the key properties of 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone?
2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone has a molecular weight of 538.71 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone is sourced from PubChem (CID 123580980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).