tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate

C29H29BrClFN2O4 — CID 166348257

IUPACtert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate
SMILESCN(Cc1ccc(Br)cc1Oc1ccc(F)c(Cl)c1)C(=O)NC1CC(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C29H29BrClFN2O4/c1-29(2,3)38-27(35)22-15-25(21-8-6-5-7-20(21)22)33-28(36)34(4)16-17-9-10-18(30)13-26(17)37-19-11-12-24(32)23(31)14-19/h5-14,22,25H,15-16H2,1-4H3,(H,33,36)
InChIKeyLKUYKIVBCIWYSZ-UHFFFAOYSA-N
MW603.92 g/mol
LogP7.75
Rot. Bonds6

About tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate

tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate (PubChem CID 166348257) has the molecular formula C29H29BrClFN2O4 and a molecular weight of 603.92 g/mol. Its IUPAC name is tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate
PubChem CID166348257
Molecular FormulaC29H29BrClFN2O4
Molecular Weight603.92 g/mol
Exact Mass602.10
IUPAC Nametert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate
SMILESCN(Cc1ccc(Br)cc1Oc1ccc(F)c(Cl)c1)C(=O)NC1CC(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C29H29BrClFN2O4/c1-29(2,3)38-27(35)22-15-25(21-8-6-5-7-20(21)22)33-28(36)34(4)16-17-9-10-18(30)13-26(17)37-19-11-12-24(32)23(31)14-19/h5-14,22,25H,15-16H2,1-4H3,(H,33,36)
InChIKeyLKUYKIVBCIWYSZ-UHFFFAOYSA-N
XLogP7.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.92
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
CID 167946959
1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea
CID 167743221
tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166345483
tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166346231
2-[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]ethanamine
CID 63880236
N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide
CID 166345607
3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea
CID 167881893
4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide
CID 166346152
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N'-[2-(2-bromophenyl)-2-hydroxyethyl]-N,N'-dimethyloxamide
CID 166352714
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 166353509
tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate
CID 167784937
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate (CID 166348257) is tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate is CN(Cc1ccc(Br)cc1Oc1ccc(F)c(Cl)c1)C(=O)NC1CC(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate?
The InChIKey is LKUYKIVBCIWYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClFN2O4/c1-29(2,3)38-27(35)22-15-25(21-8-6-5-7-20(21)22)33-28(36)34(4)16-17-9-10-18(30)13-26(17)37-19-11-12-24(32)23(31)14-19/h5-14,22,25H,15-16H2,1-4H3,(H,33,36).
What are the key properties of tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate?
tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate has a molecular weight of 603.92 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate is sourced from PubChem (CID 166348257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).