tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate

C30H30ClF3N4O4 — CID 59725986

IUPACtert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate
SMILESCN(CCOc1cccc2c1ccn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H30ClF3N4O4/c1-29(2,3)42-28(40)37(4)16-17-41-26-7-5-6-25-22(26)14-15-38(25)21-11-8-19(9-12-21)35-27(39)36-20-10-13-24(31)23(18-20)30(32,33)34/h5-15,18H,16-17H2,1-4H3,(H2,35,36,39)
InChIKeyZYXJXHJEZBKBFE-UHFFFAOYSA-N
MW603.04 g/mol
LogP8.19
Rot. Bonds7

About tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate

tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate (PubChem CID 59725986) has the molecular formula C30H30ClF3N4O4 and a molecular weight of 603.04 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate
PubChem CID59725986
Molecular FormulaC30H30ClF3N4O4
Molecular Weight603.04 g/mol
Exact Mass602.19
IUPAC Nametert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate
SMILESCN(CCOc1cccc2c1ccn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H30ClF3N4O4/c1-29(2,3)42-28(40)37(4)16-17-41-26-7-5-6-25-22(26)14-15-38(25)21-11-8-19(9-12-21)35-27(39)36-20-10-13-24(31)23(18-20)30(32,33)34/h5-15,18H,16-17H2,1-4H3,(H2,35,36,39)
InChIKeyZYXJXHJEZBKBFE-UHFFFAOYSA-N
XLogP8.19
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.04
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate with MolForge

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Related Compounds

(2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide
CID 143092998
tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate
CID 59725979
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide
CID 129087176
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate
CID 151460594
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopentyloxy-6-[2-(dimethylamino)ethoxy]benzamide
CID 53246219
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 170149340
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-[2-(dimethylamino)ethoxy]-3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]urea
CID 162551454
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
CID 23155299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate (CID 59725986) is tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate is CN(CCOc1cccc2c1ccn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate?
The InChIKey is ZYXJXHJEZBKBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O4/c1-29(2,3)42-28(40)37(4)16-17-41-26-7-5-6-25-22(26)14-15-38(25)21-11-8-19(9-12-21)35-27(39)36-20-10-13-24(31)23(18-20)30(32,33)34/h5-15,18H,16-17H2,1-4H3,(H2,35,36,39).
What are the key properties of tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate?
tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate has a molecular weight of 603.04 g/mol, XLogP of 8.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-4-yl]oxyethyl]-N-methylcarbamate is sourced from PubChem (CID 59725986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).