ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate

C21H20F6N2O3 — CID 118428789

IUPACethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H20F6N2O3/c1-2-32-18(30)28-16-7-8-17-14(11-16)9-10-29(17)12-13-3-5-15(6-4-13)19(31,20(22,23)24)21(25,26)27/h3-8,11,31H,2,9-10,12H2,1H3,(H,28,30)
InChIKeyXPBSNKARKUJXBZ-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.13
Rot. Bonds5

About ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate

ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate (PubChem CID 118428789) has the molecular formula C21H20F6N2O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate
PubChem CID118428789
Molecular FormulaC21H20F6N2O3
Molecular Weight462.39 g/mol
Exact Mass462.14
IUPAC Nameethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H20F6N2O3/c1-2-32-18(30)28-16-7-8-17-14(11-16)9-10-29(17)12-13-3-5-15(6-4-13)19(31,20(22,23)24)21(25,26)27/h3-8,11,31H,2,9-10,12H2,1H3,(H,28,30)
InChIKeyXPBSNKARKUJXBZ-UHFFFAOYSA-N
XLogP5.13
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811962
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-amine;N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 160896240
2-[4-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]methanesulfonamide
CID 157454574
N-[1-[(4-tert-butylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811983
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzamide
CID 71812022
1,1,1,3,3,3-hexafluoro-2-[4-[[5-(1,2,5-oxadiazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 72699897
2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 90013554
N-[1-[(4-propan-2-ylphenyl)methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811900
2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 149260817
2-[4-[[5-(6,6-dimethyl-1H-pyridin-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 90068392
(E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 159719072
N-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-2-(4-fluorophenyl)acetamide
CID 11202071

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate?
The IUPAC name of ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate (CID 118428789) is ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate?
The InChIKey is XPBSNKARKUJXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3/c1-2-32-18(30)28-16-7-8-17-14(11-16)9-10-29(17)12-13-3-5-15(6-4-13)19(31,20(22,23)24)21(25,26)27/h3-8,11,31H,2,9-10,12H2,1H3,(H,28,30).
What are the key properties of ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate?
ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate has a molecular weight of 462.39 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate is sourced from PubChem (CID 118428789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).