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

C21H21F3N2O4 — CID 166586111

IUPAC2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](CO)NC(=O)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C21H21F3N2O4/c1-11(28)18(10-27)25-21(29)30-7-6-15-16-8-14(23)9-17(24)20(16)26-19(15)12-2-4-13(22)5-3-12/h2-5,8-9,11,18,26-28H,6-7,10H2,1H3,(H,25,29)/t11-,18-/m1/s1
InChIKeyGRFCDUQKLYMKNM-ADLMAVQZSA-N
MW422.40 g/mol
LogP3.26
Rot. Bonds7

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

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate (PubChem CID 166586111) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
PubChem CID166586111
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](CO)NC(=O)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C21H21F3N2O4/c1-11(28)18(10-27)25-21(29)30-7-6-15-16-8-14(23)9-17(24)20(16)26-19(15)12-2-4-13(22)5-3-12/h2-5,8-9,11,18,26-28H,6-7,10H2,1H3,(H,25,29)/t11-,18-/m1/s1
InChIKeyGRFCDUQKLYMKNM-ADLMAVQZSA-N
XLogP3.26
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-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

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-[(2S)-1-methoxypropan-2-yl]carbamate
CID 166585741
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
1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 166586116
N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide
CID 166586096
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 175850689
(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
CID 154961832
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-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate?
The IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate (CID 166586111) is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate.
What is the SMILES notation for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate?
The canonical SMILES for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate is C[C@@H](O)[C@@H](CO)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-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate?
The InChIKey is GRFCDUQKLYMKNM-ADLMAVQZSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-11(28)18(10-27)25-21(29)30-7-6-15-16-8-14(23)9-17(24)20(16)26-19(15)12-2-4-13(22)5-3-12/h2-5,8-9,11,18,26-28H,6-7,10H2,1H3,(H,25,29)/t11-,18-/m1/s1.
What are the key properties of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate?
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate has a molecular weight of 422.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 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-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate is sourced from PubChem (CID 166586111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).