4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid

C27H25FN4O4S — CID 135424335

IUPAC4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2ccc(F)cc2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H25FN4O4S/c1-2-14-32-23-12-11-21(37-15-13-17-3-5-18(6-4-17)26(34)35)16-22(23)24(25(32)33)30-31-27(36)29-20-9-7-19(28)8-10-20/h3-12,16,33H,2,13-15H2,1H3,(H,29,36)(H,34,35)/b31-30+
InChIKeyVAVUYSOTWWHAAM-NVQSTNCTSA-N
MW520.59 g/mol
LogP7.24
Rot. Bonds9

About 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid

4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid (PubChem CID 135424335) has the molecular formula C27H25FN4O4S and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
PubChem CID135424335
Molecular FormulaC27H25FN4O4S
Molecular Weight520.59 g/mol
Exact Mass520.16
IUPAC Name4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2ccc(F)cc2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H25FN4O4S/c1-2-14-32-23-12-11-21(37-15-13-17-3-5-18(6-4-17)26(34)35)16-22(23)24(25(32)33)30-31-27(36)29-20-9-7-19(28)8-10-20/h3-12,16,33H,2,13-15H2,1H3,(H,29,36)(H,34,35)/b31-30+
InChIKeyVAVUYSOTWWHAAM-NVQSTNCTSA-N
XLogP7.24
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid (CID 135424335) is 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid is CCCn1c(O)c(/N=N/C(=O)Nc2ccc(F)cc2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid?
The InChIKey is VAVUYSOTWWHAAM-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c1-2-14-32-23-12-11-21(37-15-13-17-3-5-18(6-4-17)26(34)35)16-22(23)24(25(32)33)30-31-27(36)29-20-9-7-19(28)8-10-20/h3-12,16,33H,2,13-15H2,1H3,(H,29,36)(H,34,35)/b31-30+.
What are the key properties of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid?
4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid has a molecular weight of 520.59 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid is sourced from PubChem (CID 135424335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).