tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

C23H33N3O6 — CID 167524860

IUPACtert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NCCO
InChIInChI=1S/C23H33N3O6/c1-22(2,3)31-20(29)25-17(19(28)24-11-12-27)13-15-14-26(21(30)32-23(4,5)6)18-10-8-7-9-16(15)18/h7-10,14,17,27H,11-13H2,1-6H3,(H,24,28)(H,25,29)
InChIKeyAORFMXLXHGEZNX-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.97
Rot. Bonds6

About tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 167524860) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
PubChem CID167524860
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Nametert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NCCO
InChIInChI=1S/C23H33N3O6/c1-22(2,3)31-20(29)25-17(19(28)24-11-12-27)13-15-14-26(21(30)32-23(4,5)6)18-10-8-7-9-16(15)18/h7-10,14,17,27H,11-13H2,1-6H3,(H,24,28)(H,25,29)
InChIKeyAORFMXLXHGEZNX-UHFFFAOYSA-N
XLogP2.97
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(2S)-3-(benzylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 10794204
tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 11136202
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 165116982
tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 11061507
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate
CID 68882684
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 175392716
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (CID 167524860) is tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate is CC(C)(C)OC(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NCCO.
What is the InChIKey of tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is AORFMXLXHGEZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-22(2,3)31-20(29)25-17(19(28)24-11-12-27)13-15-14-26(21(30)32-23(4,5)6)18-10-8-7-9-16(15)18/h7-10,14,17,27H,11-13H2,1-6H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 167524860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).