2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate

C21H21F3N2O3 — CID 166585741

IUPAC2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@H](C)NC(=O)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C21H21F3N2O3/c1-12(11-28-2)25-21(27)29-8-7-16-17-9-15(23)10-18(24)20(17)26-19(16)13-3-5-14(22)6-4-13/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,25,27)/t12-/m0/s1
InChIKeyPLWNEDCRBCLOPW-LBPRGKRZSA-N
MW406.40 g/mol
LogP4.56
Rot. Bonds7

About 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate (PubChem CID 166585741) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate
PubChem CID166585741
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@H](C)NC(=O)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C21H21F3N2O3/c1-12(11-28-2)25-21(27)29-8-7-16-17-9-15(23)10-18(24)20(17)26-19(16)13-3-5-14(22)6-4-13/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,25,27)/t12-/m0/s1
InChIKeyPLWNEDCRBCLOPW-LBPRGKRZSA-N
XLogP4.56
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(1-hydroxypropan-2-yl)carbamate
CID 166585911
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
CID 166586111
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
CID 166586062
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate
CID 166585852
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(5-oxo-1,2-dihydropyrazol-3-yl)carbamate
CID 166585774
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 26011121
N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide
CID 166586096
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 175850689
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643
4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine
CID 154961012
3-[5-bromo-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(1-hydroxypropan-2-yl)propanamide
CID 166885932
3-[5-bromo-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 166586113

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate?
The IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate (CID 166585741) is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate.
What is the SMILES notation for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate?
The canonical SMILES for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate is COC[C@H](C)NC(=O)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.
What is the InChIKey of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate?
The InChIKey is PLWNEDCRBCLOPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-12(11-28-2)25-21(27)29-8-7-16-17-9-15(23)10-18(24)20(17)26-19(16)13-3-5-14(22)6-4-13/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,25,27)/t12-/m0/s1.
What are the key properties of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate?
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate has a molecular weight of 406.40 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2S)-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 166585741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).