tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate

C27H24ClF3N4O4 — CID 59725979

IUPACtert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(ccn2-c2ccc(N(O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C27H24ClF3N4O4/c1-26(2,3)39-25(37)33-17-5-11-23-16(14-17)12-13-34(23)19-6-8-20(9-7-19)35(38)24(36)32-18-4-10-22(28)21(15-18)27(29,30)31/h4-15,38H,1-3H3,(H,32,36)(H,33,37)
InChIKeyGNAVESBCLAMVTH-UHFFFAOYSA-N
MW560.96 g/mol
LogP8.08
Rot. Bonds4

About tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate

tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate (PubChem CID 59725979) has the molecular formula C27H24ClF3N4O4 and a molecular weight of 560.96 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate
PubChem CID59725979
Molecular FormulaC27H24ClF3N4O4
Molecular Weight560.96 g/mol
Exact Mass560.14
IUPAC Nametert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(ccn2-c2ccc(N(O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C27H24ClF3N4O4/c1-26(2,3)39-25(37)33-17-5-11-23-16(14-17)12-13-34(23)19-6-8-20(9-7-19)35(38)24(36)32-18-4-10-22(28)21(15-18)27(29,30)31/h4-15,38H,1-3H3,(H,32,36)(H,33,37)
InChIKeyGNAVESBCLAMVTH-UHFFFAOYSA-N
XLogP8.08
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.96
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
CID 23154976
3-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
CID 87781204
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea
CID 23155203
(2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide
CID 143092998
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155055
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]carbamate
CID 153379653
tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate
CID 59725986
tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate
CID 134284184
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate (CID 59725979) is tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(ccn2-c2ccc(N(O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate?
The InChIKey is GNAVESBCLAMVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O4/c1-26(2,3)39-25(37)33-17-5-11-23-16(14-17)12-13-34(23)19-6-8-20(9-7-19)35(38)24(36)32-18-4-10-22(28)21(15-18)27(29,30)31/h4-15,38H,1-3H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate?
tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate has a molecular weight of 560.96 g/mol, XLogP of 8.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate is sourced from PubChem (CID 59725979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).