tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate

C25H25N3O5 — CID 167467968

IUPACtert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate
SMILESCC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C25H25N3O5/c1-15(29)26-20-14-28(24(32)33-25(2,3)4)21-10-9-16(13-19(20)21)11-12-27-22(30)17-7-5-6-8-18(17)23(27)31/h5-10,13-14H,11-12H2,1-4H3,(H,26,29)
InChIKeyLWWBAWBCKJNJNV-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate

tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate (PubChem CID 167467968) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate
PubChem CID167467968
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Nametert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate
SMILESCC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C25H25N3O5/c1-15(29)26-20-14-28(24(32)33-25(2,3)4)21-10-9-16(13-19(20)21)11-12-27-22(30)17-7-5-6-8-18(17)23(27)31/h5-10,13-14H,11-12H2,1-4H3,(H,26,29)
InChIKeyLWWBAWBCKJNJNV-UHFFFAOYSA-N
XLogP4.22
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate
CID 167468165
tert-butyl 5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
CID 167467790
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
CID 18617754
methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate
CID 56945268
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl N-[3-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920470
tert-butyl N-[2-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917582
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide
CID 175853839
N-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methylindol-5-yl]methyl]formamide
CID 12803132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate (CID 167467968) is tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate is CC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCN3C(=O)c4ccccc4C3=O)cc12.
What is the InChIKey of tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate?
The InChIKey is LWWBAWBCKJNJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-15(29)26-20-14-28(24(32)33-25(2,3)4)21-10-9-16(13-19(20)21)11-12-27-22(30)17-7-5-6-8-18(17)23(27)31/h5-10,13-14H,11-12H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate?
tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate is sourced from PubChem (CID 167467968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).