tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate

C32H37N3O5 — CID 22994266

IUPACtert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate
SMILESCOc1cc(CC(=O)Nc2ccc(C(C)CC(=O)OC(C)(C)C)cc2)ccc1NC(=O)N1CCc2ccccc21
InChIInChI=1S/C32H37N3O5/c1-21(18-30(37)40-32(2,3)4)23-11-13-25(14-12-23)33-29(36)20-22-10-15-26(28(19-22)39-5)34-31(38)35-17-16-24-8-6-7-9-27(24)35/h6-15,19,21H,16-18,20H2,1-5H3,(H,33,36)(H,34,38)
InChIKeyLFVJMUJEKBLRPA-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.31
Rot. Bonds8

About tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate

tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate (PubChem CID 22994266) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate
PubChem CID22994266
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Nametert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate
SMILESCOc1cc(CC(=O)Nc2ccc(C(C)CC(=O)OC(C)(C)C)cc2)ccc1NC(=O)N1CCc2ccccc21
InChIInChI=1S/C32H37N3O5/c1-21(18-30(37)40-32(2,3)4)23-11-13-25(14-12-23)33-29(36)20-22-10-15-26(28(19-22)39-5)34-31(38)35-17-16-24-8-6-7-9-27(24)35/h6-15,19,21H,16-18,20H2,1-5H3,(H,33,36)(H,34,38)
InChIKeyLFVJMUJEKBLRPA-UHFFFAOYSA-N
XLogP6.31
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate with MolForge

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Related Compounds

3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid
CID 22994231
3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994248
tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate
CID 22994176
1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551091
3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid
CID 22994312
4-(2,3-dihydroindol-1-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 3901633
2-(3,4-dimethoxyphenyl)-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 7498752
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 53125923
N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 95091970
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 42900917
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(2,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967754
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea
CID 92881391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate?
The IUPAC name of tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate (CID 22994266) is tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate.
What is the SMILES notation for tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate?
The canonical SMILES for tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate is COc1cc(CC(=O)Nc2ccc(C(C)CC(=O)OC(C)(C)C)cc2)ccc1NC(=O)N1CCc2ccccc21.
What is the InChIKey of tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate?
The InChIKey is LFVJMUJEKBLRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-21(18-30(37)40-32(2,3)4)23-11-13-25(14-12-23)33-29(36)20-22-10-15-26(28(19-22)39-5)34-31(38)35-17-16-24-8-6-7-9-27(24)35/h6-15,19,21H,16-18,20H2,1-5H3,(H,33,36)(H,34,38).
What are the key properties of tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate?
tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate has a molecular weight of 543.66 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate is sourced from PubChem (CID 22994266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).