(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid

C26H30ClF2NO4 — CID 168947149

IUPAC(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCOCCCC#CC2CC(F)(F)C2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C26H30ClF2NO4/c1-17(13-24(32)33)12-23(31)25-20-14-19(27)7-8-21(20)30(2)22(25)9-11-34-10-5-3-4-6-18-15-26(28,29)16-18/h7-8,14,17-18H,3,5,9-13,15-16H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyUJSQMYBUXITQFK-KRWDZBQOSA-N
MW493.98 g/mol
LogP5.90
Rot. Bonds11

About (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947149) has the molecular formula C26H30ClF2NO4 and a molecular weight of 493.98 g/mol. Its IUPAC name is (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947149
Molecular FormulaC26H30ClF2NO4
Molecular Weight493.98 g/mol
Exact Mass493.18
IUPAC Name(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCOCCCC#CC2CC(F)(F)C2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C26H30ClF2NO4/c1-17(13-24(32)33)12-23(31)25-20-14-19(27)7-8-21(20)30(2)22(25)9-11-34-10-5-3-4-6-18-15-26(28,29)16-18/h7-8,14,17-18H,3,5,9-13,15-16H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyUJSQMYBUXITQFK-KRWDZBQOSA-N
XLogP5.90
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.98
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947149) is (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(CCOCCCC#CC2CC(F)(F)C2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is UJSQMYBUXITQFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30ClF2NO4/c1-17(13-24(32)33)12-23(31)25-20-14-19(27)7-8-21(20)30(2)22(25)9-11-34-10-5-3-4-6-18-15-26(28,29)16-18/h7-8,14,17-18H,3,5,9-13,15-16H2,1-2H3,(H,32,33)/t17-/m0/s1.
What are the key properties of (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 493.98 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).