2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid

C25H26ClIN2O4 — CID 166762122

IUPAC2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(I)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C25H26ClIN2O4/c1-3-4-17(24(31)32)15-5-7-16(8-6-15)25(11-12-33-14-25)28-23(30)21-13-18-20(29(21)2)10-9-19(27)22(18)26/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyKPAHYMCSUNZFGA-UHFFFAOYSA-N
MW580.85 g/mol
LogP5.45
Rot. Bonds7

About 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid

2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid (PubChem CID 166762122) has the molecular formula C25H26ClIN2O4 and a molecular weight of 580.85 g/mol. Its IUPAC name is 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
PubChem CID166762122
Molecular FormulaC25H26ClIN2O4
Molecular Weight580.85 g/mol
Exact Mass580.06
IUPAC Name2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(I)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C25H26ClIN2O4/c1-3-4-17(24(31)32)15-5-7-16(8-6-15)25(11-12-33-14-25)28-23(30)21-13-18-20(29(21)2)10-9-19(27)22(18)26/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyKPAHYMCSUNZFGA-UHFFFAOYSA-N
XLogP5.45
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid?
The IUPAC name of 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid (CID 166762122) is 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid.
What is the SMILES notation for 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid?
The canonical SMILES for 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid is CCCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(I)ccc4n3C)CCOC2)cc1.
What is the InChIKey of 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid?
The InChIKey is KPAHYMCSUNZFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClIN2O4/c1-3-4-17(24(31)32)15-5-7-16(8-6-15)25(11-12-33-14-25)28-23(30)21-13-18-20(29(21)2)10-9-19(27)22(18)26/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid?
2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid has a molecular weight of 580.85 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid is sourced from PubChem (CID 166762122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).