3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide

C21H21ClF2N2O4 — CID 166585759

IUPAC3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
SMILESO=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(Cl)cc12)NC(CO)(CO)CO
InChIInChI=1S/C21H21ClF2N2O4/c22-13-7-16-15(5-6-18(30)26-21(9-27,10-28)11-29)19(25-20(16)17(24)8-13)12-1-3-14(23)4-2-12/h1-4,7-8,25,27-29H,5-6,9-11H2,(H,26,30)
InChIKeyXMPIQZFQHSSIHJ-UHFFFAOYSA-N
MW438.86 g/mol
LogP2.53
Rot. Bonds8

About 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide

3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide (PubChem CID 166585759) has the molecular formula C21H21ClF2N2O4 and a molecular weight of 438.86 g/mol. Its IUPAC name is 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
PubChem CID166585759
Molecular FormulaC21H21ClF2N2O4
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Name3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
SMILESO=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(Cl)cc12)NC(CO)(CO)CO
InChIInChI=1S/C21H21ClF2N2O4/c22-13-7-16-15(5-6-18(30)26-21(9-27,10-28)11-29)19(25-20(16)17(24)8-13)12-1-3-14(23)4-2-12/h1-4,7-8,25,27-29H,5-6,9-11H2,(H,26,30)
InChIKeyXMPIQZFQHSSIHJ-UHFFFAOYSA-N
XLogP2.53
TPSA105.58 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide?
The IUPAC name of 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide (CID 166585759) is 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide.
What is the SMILES notation for 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide?
The canonical SMILES for 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide is O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(Cl)cc12)NC(CO)(CO)CO.
What is the InChIKey of 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide?
The InChIKey is XMPIQZFQHSSIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O4/c22-13-7-16-15(5-6-18(30)26-21(9-27,10-28)11-29)19(25-20(16)17(24)8-13)12-1-3-14(23)4-2-12/h1-4,7-8,25,27-29H,5-6,9-11H2,(H,26,30).
What are the key properties of 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide?
3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide has a molecular weight of 438.86 g/mol, XLogP of 2.53, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-7-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide is sourced from PubChem (CID 166585759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).