tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate

C29H28BrCl2N3O4 — CID 66992197

IUPACtert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate
SMILESCC(NC(=O)c1ccc(Br)cc1N[C@]1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C29H28BrCl2N3O4/c1-16(26(37)39-28(2,3)4)33-25(36)21-10-8-18(30)13-23(21)35-29(15-17-6-5-7-19(31)12-17)22-11-9-20(32)14-24(22)34-27(29)38/h5-14,16,35H,15H2,1-4H3,(H,33,36)(H,34,38)/t16?,29-/m0/s1
InChIKeyXHXKQWTWEPVEMA-GSJMWFLZSA-N
MW633.37 g/mol
LogP6.72
Rot. Bonds7

About tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate

tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate (PubChem CID 66992197) has the molecular formula C29H28BrCl2N3O4 and a molecular weight of 633.37 g/mol. Its IUPAC name is tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate
PubChem CID66992197
Molecular FormulaC29H28BrCl2N3O4
Molecular Weight633.37 g/mol
Exact Mass631.06
IUPAC Nametert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate
SMILESCC(NC(=O)c1ccc(Br)cc1N[C@]1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C29H28BrCl2N3O4/c1-16(26(37)39-28(2,3)4)33-25(36)21-10-8-18(30)13-23(21)35-29(15-17-6-5-7-19(31)12-17)22-11-9-20(32)14-24(22)34-27(29)38/h5-14,16,35H,15H2,1-4H3,(H,33,36)(H,34,38)/t16?,29-/m0/s1
InChIKeyXHXKQWTWEPVEMA-GSJMWFLZSA-N
XLogP6.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.37
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-3-oxobutyl)-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4-propan-2-ylbenzamide
CID 150596245
(3S)-1-[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]piperidine-3-carboxamide
CID 174575285
3-[5-bromo-2-[2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 66992001
3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 57479199
(2R)-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-3-methylbutanoic acid
CID 66991920
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
CID 70888004
3-[5-amino-2-(morpholine-4-carbonyl)anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 89067918
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
CID 81003907
3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 57479130
6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethoxy)anilino]-1H-indol-2-one
CID 24950440
2-[2-[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]anilino]-N-propan-2-ylacetamide
CID 68565540
(3R)-3-anilino-3-benzyl-6-chloro-1H-indol-2-one
CID 132839204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate (CID 66992197) is tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate is CC(NC(=O)c1ccc(Br)cc1N[C@]1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate?
The InChIKey is XHXKQWTWEPVEMA-GSJMWFLZSA-N. The full InChI is InChI=1S/C29H28BrCl2N3O4/c1-16(26(37)39-28(2,3)4)33-25(36)21-10-8-18(30)13-23(21)35-29(15-17-6-5-7-19(31)12-17)22-11-9-20(32)14-24(22)34-27(29)38/h5-14,16,35H,15H2,1-4H3,(H,33,36)(H,34,38)/t16?,29-/m0/s1.
What are the key properties of tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate?
tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate has a molecular weight of 633.37 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 66992197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).