4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid

C30H32N4O4S — CID 135438393

IUPAC4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCCCCn1c(O)c(/N=N/C(=O)Nc2ccccc2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C30H32N4O4S/c1-2-3-4-8-18-34-26-16-15-24(39-19-17-21-11-13-22(14-12-21)29(36)37)20-25(26)27(28(34)35)32-33-30(38)31-23-9-6-5-7-10-23/h5-7,9-16,20,35H,2-4,8,17-19H2,1H3,(H,31,38)(H,36,37)/b33-32+
InChIKeyVWBGWJFJZNOZAW-ULIFNZDWSA-N
MW544.68 g/mol
LogP8.28
Rot. Bonds12

About 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid

4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid (PubChem CID 135438393) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid
PubChem CID135438393
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid
SMILESCCCCCCn1c(O)c(/N=N/C(=O)Nc2ccccc2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C30H32N4O4S/c1-2-3-4-8-18-34-26-16-15-24(39-19-17-21-11-13-22(14-12-21)29(36)37)20-25(26)27(28(34)35)32-33-30(38)31-23-9-6-5-7-10-23/h5-7,9-16,20,35H,2-4,8,17-19H2,1H3,(H,31,38)(H,36,37)/b33-32+
InChIKeyVWBGWJFJZNOZAW-ULIFNZDWSA-N
XLogP8.28
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 58.28
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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Related Compounds

4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid
CID 135492852
4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid
CID 135428216
4-[2-[3-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylethyl]benzoic acid
CID 135407392
tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate
CID 135881483
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
N-[2-[(1-butyl-2-hydroxy-5-methylindol-3-yl)diazenyl]-2-oxoethyl]benzamide
CID 4502119
N'-(2-hydroxy-1-pentylindol-3-yl)imino-N-(4-methylphenyl)oxamide
CID 135574739
N-(5-bromo-2-hydroxy-1-pentylindol-3-yl)imino-2-chlorobenzamide
CID 135726463
1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea
CID 139245061
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
4-[2-(1-heptyl-3,3-dimethoxy-2-oxoindol-5-yl)sulfanylethyl]benzoic acid
CID 69373719
N-(5-bromo-2-hydroxy-1-pentylindol-3-yl)imino-2-phenoxyacetamide
CID 135604167

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid (CID 135438393) is 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid is CCCCCCn1c(O)c(/N=N/C(=O)Nc2ccccc2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid?
The InChIKey is VWBGWJFJZNOZAW-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-2-3-4-8-18-34-26-16-15-24(39-19-17-21-11-13-22(14-12-21)29(36)37)20-25(26)27(28(34)35)32-33-30(38)31-23-9-6-5-7-10-23/h5-7,9-16,20,35H,2-4,8,17-19H2,1H3,(H,31,38)(H,36,37)/b33-32+.
What are the key properties of 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid?
4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid has a molecular weight of 544.68 g/mol, XLogP of 8.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid is sourced from PubChem (CID 135438393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).