4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid

C29H26ClF3N4O4S — CID 135422317

IUPAC4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2ccc(C(F)(F)F)cc2Cl)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H26ClF3N4O4S/c1-2-13-37-24-12-10-20(42-14-3-4-17-5-7-18(8-6-17)27(39)40)16-21(24)25(26(37)38)35-36-28(41)34-23-11-9-19(15-22(23)30)29(31,32)33/h5-12,15-16,38H,2-4,13-14H2,1H3,(H,34,41)(H,39,40)/b36-35+
InChIKeyOWJNCQYNRHPMJN-ULDVOPSXSA-N
MW619.07 g/mol
LogP9.17
Rot. Bonds10

About 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid

4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid (PubChem CID 135422317) has the molecular formula C29H26ClF3N4O4S and a molecular weight of 619.07 g/mol. Its IUPAC name is 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid
PubChem CID135422317
Molecular FormulaC29H26ClF3N4O4S
Molecular Weight619.07 g/mol
Exact Mass618.13
IUPAC Name4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid
SMILESCCCn1c(O)c(/N=N/C(=O)Nc2ccc(C(F)(F)F)cc2Cl)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H26ClF3N4O4S/c1-2-13-37-24-12-10-20(42-14-3-4-17-5-7-18(8-6-17)27(39)40)16-21(24)25(26(37)38)35-36-28(41)34-23-11-9-19(15-22(23)30)29(31,32)33/h5-12,15-16,38H,2-4,13-14H2,1H3,(H,34,41)(H,39,40)/b36-35+
InChIKeyOWJNCQYNRHPMJN-ULDVOPSXSA-N
XLogP9.17
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.07
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
The IUPAC name of 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid (CID 135422317) is 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid is CCCn1c(O)c(/N=N/C(=O)Nc2ccc(C(F)(F)F)cc2Cl)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
The InChIKey is OWJNCQYNRHPMJN-ULDVOPSXSA-N. The full InChI is InChI=1S/C29H26ClF3N4O4S/c1-2-13-37-24-12-10-20(42-14-3-4-17-5-7-18(8-6-17)27(39)40)16-21(24)25(26(37)38)35-36-28(41)34-23-11-9-19(15-22(23)30)29(31,32)33/h5-12,15-16,38H,2-4,13-14H2,1H3,(H,34,41)(H,39,40)/b36-35+.
What are the key properties of 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid has a molecular weight of 619.07 g/mol, XLogP of 9.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid is sourced from PubChem (CID 135422317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).