tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate

C22H32N4O5S — CID 121240217

IUPACtert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C22H32N4O5S/c1-22(2,3)31-21(28)23-18(14-16-15-24(4)19-9-7-6-8-17(16)19)20(27)25-10-12-26(13-11-25)32(5,29)30/h6-9,15,18H,10-14H2,1-5H3,(H,23,28)
InChIKeyQRPAUMDGLDWTLS-UHFFFAOYSA-N
MW464.59 g/mol
LogP1.72
Rot. Bonds5

About tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 121240217) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID121240217
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Nametert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C22H32N4O5S/c1-22(2,3)31-21(28)23-18(14-16-15-24(4)19-9-7-6-8-17(16)19)20(27)25-10-12-26(13-11-25)32(5,29)30/h6-9,15,18H,10-14H2,1-5H3,(H,23,28)
InChIKeyQRPAUMDGLDWTLS-UHFFFAOYSA-N
XLogP1.72
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
CID 140785222
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate
CID 135637960
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 86717220
tert-butyl N-[1-[(6-methoxy-3-pyridinyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 135637963
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(1-methylindol-3-yl)methylamino]carbamate
CID 107236890
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate (CID 121240217) is tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate is Cn1cc(CC(NC(=O)OC(C)(C)C)C(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc21.
What is the InChIKey of tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is QRPAUMDGLDWTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-22(2,3)31-21(28)23-18(14-16-15-24(4)19-9-7-6-8-17(16)19)20(27)25-10-12-26(13-11-25)32(5,29)30/h6-9,15,18H,10-14H2,1-5H3,(H,23,28).
What are the key properties of tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 464.59 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 121240217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).