3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide

C23H23F3N2O2 — CID 156815765

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C23H23F3N2O2/c1-2-17(11-29)27-23(30)14-7-13(8-14)20-18-9-16(25)10-19(26)22(18)28-21(20)12-3-5-15(24)6-4-12/h3-6,9-10,13-14,17,28-29H,2,7-8,11H2,1H3,(H,27,30)/t13?,14?,17-/m0/s1
InChIKeyHMHDYGSHBWBINF-KVULBXGLSA-N
MW416.44 g/mol
LogP4.63
Rot. Bonds6

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide (PubChem CID 156815765) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide
PubChem CID156815765
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C23H23F3N2O2/c1-2-17(11-29)27-23(30)14-7-13(8-14)20-18-9-16(25)10-19(26)22(18)28-21(20)12-3-5-15(24)6-4-12/h3-6,9-10,13-14,17,28-29H,2,7-8,11H2,1H3,(H,27,30)/t13?,14?,17-/m0/s1
InChIKeyHMHDYGSHBWBINF-KVULBXGLSA-N
XLogP4.63
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide (CID 156815765) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide is CC[C@@H](CO)NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide?
The InChIKey is HMHDYGSHBWBINF-KVULBXGLSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-2-17(11-29)27-23(30)14-7-13(8-14)20-18-9-16(25)10-19(26)22(18)28-21(20)12-3-5-15(24)6-4-12/h3-6,9-10,13-14,17,28-29H,2,7-8,11H2,1H3,(H,27,30)/t13?,14?,17-/m0/s1.
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156815765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).