tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate

C21H27N3O4 — CID 71299397

IUPACtert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC1=O
InChIInChI=1S/C21H27N3O4/c1-12(2)17-19(26)22-15(18(25)23-17)10-13-11-24(20(27)28-21(3,4)5)16-9-7-6-8-14(13)16/h6-9,11-12,15,17H,10H2,1-5H3,(H,22,26)(H,23,25)/t15-,17-/m0/s1
InChIKeyXVIAFRZJHNVPJO-RDJZCZTQSA-N
MW385.46 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate (PubChem CID 71299397) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate
PubChem CID71299397
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC1=O
InChIInChI=1S/C21H27N3O4/c1-12(2)17-19(26)22-15(18(25)23-17)10-13-11-24(20(27)28-21(3,4)5)16-9-7-6-8-14(13)16/h6-9,11-12,15,17H,10H2,1-5H3,(H,22,26)(H,23,25)/t15-,17-/m0/s1
InChIKeyXVIAFRZJHNVPJO-RDJZCZTQSA-N
XLogP2.61
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate
CID 88864688
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl (4S)-2,2-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 97135096
methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate
CID 10771401
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[hydroxy-(5-oxo-2-sulfanylideneimidazolidin-4-yl)methyl]indole-1-carboxylate
CID 90191188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate (CID 71299397) is tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate is CC(C)[C@@H]1NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC1=O.
What is the InChIKey of tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate?
The InChIKey is XVIAFRZJHNVPJO-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-12(2)17-19(26)22-15(18(25)23-17)10-13-11-24(20(27)28-21(3,4)5)16-9-7-6-8-14(13)16/h6-9,11-12,15,17H,10H2,1-5H3,(H,22,26)(H,23,25)/t15-,17-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 71299397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).