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

C32H33BrCl2N4O4 — CID 66991692

IUPACtert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccc(Br)cc2NC2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1
InChIInChI=1S/C32H33BrCl2N4O4/c1-31(2,3)43-30(42)39-13-5-8-23(18-39)36-28(40)24-11-9-20(33)15-26(24)38-32(17-19-6-4-7-21(34)14-19)25-12-10-22(35)16-27(25)37-29(32)41/h4,6-7,9-12,14-16,23,38H,5,8,13,17-18H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyOPHHXJYMPZZBDO-UHFFFAOYSA-N
MW688.45 g/mol
LogP7.39
Rot. Bonds6

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

tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 66991692) has the molecular formula C32H33BrCl2N4O4 and a molecular weight of 688.45 g/mol. Its IUPAC name is tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate
PubChem CID66991692
Molecular FormulaC32H33BrCl2N4O4
Molecular Weight688.45 g/mol
Exact Mass686.11
IUPAC Nametert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccc(Br)cc2NC2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1
InChIInChI=1S/C32H33BrCl2N4O4/c1-31(2,3)43-30(42)39-13-5-8-23(18-39)36-28(40)24-11-9-20(33)15-26(24)38-32(17-19-6-4-7-21(34)14-19)25-12-10-22(35)16-27(25)37-29(32)41/h4,6-7,9-12,14-16,23,38H,5,8,13,17-18H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyOPHHXJYMPZZBDO-UHFFFAOYSA-N
XLogP7.39
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.45
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

(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
3-[5-amino-2-(morpholine-4-carbonyl)anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 89067918
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 57479130
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate (CID 66991692) is tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2ccc(Br)cc2NC2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1.
What is the InChIKey of tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is OPHHXJYMPZZBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrCl2N4O4/c1-31(2,3)43-30(42)39-13-5-8-23(18-39)36-28(40)24-11-9-20(33)15-26(24)38-32(17-19-6-4-7-21(34)14-19)25-12-10-22(35)16-27(25)37-29(32)41/h4,6-7,9-12,14-16,23,38H,5,8,13,17-18H2,1-3H3,(H,36,40)(H,37,41).
What are the key properties of tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 688.45 g/mol, XLogP of 7.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-bromo-2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66991692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).