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

C24H21F3N2O2 — CID 156815780

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide
SMILESO=C1CC[C@H](NC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C1
InChIInChI=1S/C24H21F3N2O2/c25-15-3-1-12(2-4-15)22-21(19-9-16(26)10-20(27)23(19)29-22)13-7-14(8-13)24(31)28-17-5-6-18(30)11-17/h1-4,9-10,13-14,17,29H,5-8,11H2,(H,28,31)/t13?,14?,17-/m0/s1
InChIKeyJRSZJTNWOMQVCE-KVULBXGLSA-N
MW426.44 g/mol
LogP4.98
Rot. Bonds4

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

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide (PubChem CID 156815780) has the molecular formula C24H21F3N2O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide
PubChem CID156815780
Molecular FormulaC24H21F3N2O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide
SMILESO=C1CC[C@H](NC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C1
InChIInChI=1S/C24H21F3N2O2/c25-15-3-1-12(2-4-15)22-21(19-9-16(26)10-20(27)23(19)29-22)13-7-14(8-13)24(31)28-17-5-6-18(30)11-17/h1-4,9-10,13-14,17,29H,5-8,11H2,(H,28,31)/t13?,14?,17-/m0/s1
InChIKeyJRSZJTNWOMQVCE-KVULBXGLSA-N
XLogP4.98
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.98
H-Bond Donors ≤ 52
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-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide (CID 156815780) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide is O=C1CC[C@H](NC(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide?
The InChIKey is JRSZJTNWOMQVCE-KVULBXGLSA-N. The full InChI is InChI=1S/C24H21F3N2O2/c25-15-3-1-12(2-4-15)22-21(19-9-16(26)10-20(27)23(19)29-22)13-7-14(8-13)24(31)28-17-5-6-18(30)11-17/h1-4,9-10,13-14,17,29H,5-8,11H2,(H,28,31)/t13?,14?,17-/m0/s1.
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 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-[(1S)-3-oxocyclopentyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156815780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).