tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate

C26H33N3O6 — CID 135637960

IUPACtert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate
SMILESCOc1cc(NC(=O)C(Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C26H33N3O6/c1-26(2,3)35-25(31)28-19(12-16-15-29(4)20-11-9-8-10-18(16)20)24(30)27-17-13-21(32-5)23(34-7)22(14-17)33-6/h8-11,13-15,19H,12H2,1-7H3,(H,27,30)(H,28,31)
InChIKeyMRXQHBATDSOHNI-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.28
Rot. Bonds8

About tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate

tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate (PubChem CID 135637960) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate
PubChem CID135637960
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Nametert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate
SMILESCOc1cc(NC(=O)C(Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C26H33N3O6/c1-26(2,3)35-25(31)28-19(12-16-15-29(4)20-11-9-8-10-18(16)20)24(30)27-17-13-21(32-5)23(34-7)22(14-17)33-6/h8-11,13-15,19H,12H2,1-7H3,(H,27,30)(H,28,31)
InChIKeyMRXQHBATDSOHNI-UHFFFAOYSA-N
XLogP4.28
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[(6-methoxy-3-pyridinyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 135637963
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
tert-butyl N-[(2R)-3-(1-methylindol-3-yl)-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 126418441
tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126418139
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 121240811
(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-[1-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 121239796
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-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 121240217
4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
CID 140785222
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate (CID 135637960) is tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate is COc1cc(NC(=O)C(Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate?
The InChIKey is MRXQHBATDSOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-26(2,3)35-25(31)28-19(12-16-15-29(4)20-11-9-8-10-18(16)20)24(30)27-17-13-21(32-5)23(34-7)22(14-17)33-6/h8-11,13-15,19H,12H2,1-7H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate?
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate is sourced from PubChem (CID 135637960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).