tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate

C23H26BrF3N2O4S — CID 174128759

IUPACtert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC#Cc1cc2c(Br)cccc2n1CC(F)(F)F)[C@H]1CCC1S(C)(=O)=O
InChIInChI=1S/C23H26BrF3N2O4S/c1-22(2,3)33-21(30)28(19-10-11-20(19)34(4,31)32)12-6-7-15-13-16-17(24)8-5-9-18(16)29(15)14-23(25,26)27/h5,8-9,13,19-20H,10-12,14H2,1-4H3/t19-,20?/m0/s1
InChIKeyJASNRSLTQYFSKC-XJDOXCRVSA-N
MW563.44 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate

tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate (PubChem CID 174128759) has the molecular formula C23H26BrF3N2O4S and a molecular weight of 563.44 g/mol. Its IUPAC name is tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate
PubChem CID174128759
Molecular FormulaC23H26BrF3N2O4S
Molecular Weight563.44 g/mol
Exact Mass562.07
IUPAC Nametert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC#Cc1cc2c(Br)cccc2n1CC(F)(F)F)[C@H]1CCC1S(C)(=O)=O
InChIInChI=1S/C23H26BrF3N2O4S/c1-22(2,3)33-21(30)28(19-10-11-20(19)34(4,31)32)12-6-7-15-13-16-17(24)8-5-9-18(16)29(15)14-23(25,26)27/h5,8-9,13,19-20H,10-12,14H2,1-4H3/t19-,20?/m0/s1
InChIKeyJASNRSLTQYFSKC-XJDOXCRVSA-N
XLogP5.13
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxybenzoic acid
CID 175294974
4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]amino]benzoic acid
CID 168958697
methyl 4-[3-[4-bromo-1-(cyclopropylmethyl)indol-2-yl]prop-2-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5-methoxybenzoate
CID 177178813
CID 169119506
CID 169119506
1-cyclohexyl-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea
CID 170245981
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;propane
CID 156712814
tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 165372947
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372809
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372873
N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130357835
4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
CID 172692492
tert-butyl N-[3-[4-[[2-[(dimethylamino)methyl]-4-[2-(2-hydroxyethoxy)ethoxy]butyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(3-hydroxyphenyl)carbamate
CID 178022628

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate (CID 174128759) is tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate is CC(C)(C)OC(=O)N(CC#Cc1cc2c(Br)cccc2n1CC(F)(F)F)[C@H]1CCC1S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate?
The InChIKey is JASNRSLTQYFSKC-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H26BrF3N2O4S/c1-22(2,3)33-21(30)28(19-10-11-20(19)34(4,31)32)12-6-7-15-13-16-17(24)8-5-9-18(16)29(15)14-23(25,26)27/h5,8-9,13,19-20H,10-12,14H2,1-4H3/t19-,20?/m0/s1.
What are the key properties of tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate?
tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate has a molecular weight of 563.44 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-[(1S)-2-methylsulfonylcyclobutyl]carbamate is sourced from PubChem (CID 174128759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).