tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate

C28H32N4O5S — CID 70113985

IUPACtert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2cc3ccccc3[nH]c2=O)[nH]c2ccc(CN3CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C28H32N4O5S/c1-28(2,3)37-27(34)24-20-15-18(17-31-11-13-32(14-12-31)38(4,35)36)9-10-23(20)29-25(24)21-16-19-7-5-6-8-22(19)30-26(21)33/h5-10,15-16,29H,11-14,17H2,1-4H3,(H,30,33)
InChIKeyUIHFFTKPBWCJJU-UHFFFAOYSA-N
MW536.65 g/mol
LogP3.71
Rot. Bonds5

About tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate

tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate (PubChem CID 70113985) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate
PubChem CID70113985
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Nametert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2cc3ccccc3[nH]c2=O)[nH]c2ccc(CN3CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C28H32N4O5S/c1-28(2,3)37-27(34)24-20-15-18(17-31-11-13-32(14-12-31)38(4,35)36)9-10-23(20)29-25(24)21-16-19-7-5-6-8-22(19)30-26(21)33/h5-10,15-16,29H,11-14,17H2,1-4H3,(H,30,33)
InChIKeyUIHFFTKPBWCJJU-UHFFFAOYSA-N
XLogP3.71
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
CID 22285145
6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
CID 22341793
3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid
CID 10164597
methanesulfonic acid;3-[5-[(4-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 10163766
tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 56958975
3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668224
N-[[1-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperidin-4-yl]methyl]methanesulfonamide
CID 10226748
ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate
CID 20696666
3-[5-(azetidin-1-ylmethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 10131514
tert-butyl 4-hydroxy-6-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 91054456
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668265
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate (CID 70113985) is tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2cc3ccccc3[nH]c2=O)[nH]c2ccc(CN3CCN(S(C)(=O)=O)CC3)cc12.
What is the InChIKey of tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate?
The InChIKey is UIHFFTKPBWCJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-28(2,3)37-27(34)24-20-15-18(17-31-11-13-32(14-12-31)38(4,35)36)9-10-23(20)29-25(24)21-16-19-7-5-6-8-22(19)30-26(21)33/h5-10,15-16,29H,11-14,17H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate?
tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate is sourced from PubChem (CID 70113985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).