tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate

C30H39NO5 — CID 53323237

IUPACtert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate
SMILESCCOC(=O)C(C)(C)c1ccc2c(c1)c([C@H](C)CO)c(-c1cc(C)cc(C)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H39NO5/c1-10-35-27(33)30(8,9)22-11-12-24-23(16-22)25(20(4)17-32)26(21-14-18(2)13-19(3)15-21)31(24)28(34)36-29(5,6)7/h11-16,20,32H,10,17H2,1-9H3/t20-/m1/s1
InChIKeyTYGGJSPSDQOABJ-HXUWFJFHSA-N
MW493.64 g/mol
LogP6.64
Rot. Bonds6

About tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate

tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate (PubChem CID 53323237) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate
PubChem CID53323237
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Nametert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate
SMILESCCOC(=O)C(C)(C)c1ccc2c(c1)c([C@H](C)CO)c(-c1cc(C)cc(C)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H39NO5/c1-10-35-27(33)30(8,9)22-11-12-24-23(16-22)25(20(4)17-32)26(21-14-18(2)13-19(3)15-21)31(24)28(34)36-29(5,6)7/h11-16,20,32H,10,17H2,1-9H3/t20-/m1/s1
InChIKeyTYGGJSPSDQOABJ-HXUWFJFHSA-N
XLogP6.64
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate with MolForge

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Related Compounds

3-(4-{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}phenyl)propanoic acid
CID 25190808
3-[2-Methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317813
9H-Carbazole-3,6-diacetic acid, 9-methyl-
CID 872314
2-[6-(Carboxymethyl)-9-ethyl-3-carbazolyl]acetic acid
CID 872330
2-[1-Methyl-2-phenyl-3-(2-phenylethyl)indol-5-yl]acetic acid
CID 44341140
9-O-tert-butyl 3-O-ethyl (2R,3R,4S)-3-cyano-4-(2-oxoethyl)-2-phenyl-2,4-dihydro-1H-carbazole-3,9-dicarboxylate
CID 156019716
ethyl 2-(1-octyl-5-m-tolyl-1H-indol-3-yl)acetate
CID 49780130
Dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate
CID 164946678
Methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate
CID 53321897
ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate
CID 53242839
ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate
CID 134961869
9-Benzoyl-3-hydroxymethyl-1,2,3,4-tetrahydrocarbazole
CID 21431661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate (CID 53323237) is tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate is CCOC(=O)C(C)(C)c1ccc2c(c1)c([C@H](C)CO)c(-c1cc(C)cc(C)c1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate?
The InChIKey is TYGGJSPSDQOABJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H39NO5/c1-10-35-27(33)30(8,9)22-11-12-24-23(16-22)25(20(4)17-32)26(21-14-18(2)13-19(3)15-21)31(24)28(34)36-29(5,6)7/h11-16,20,32H,10,17H2,1-9H3/t20-/m1/s1.
What are the key properties of tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate?
tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate has a molecular weight of 493.64 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-[(2S)-1-hydroxypropan-2-yl]indole-1-carboxylate is sourced from PubChem (CID 53323237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).