3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid

C33H29N3O2S — CID 91284659

IUPAC3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid
SMILESNc1ccccc1CC(SCCc1ccccc1)c1c(-c2c[nH]c3ccc(C(=O)O)cc23)[nH]c2ccccc12
InChIInChI=1S/C33H29N3O2S/c34-27-12-6-4-10-22(27)19-30(39-17-16-21-8-2-1-3-9-21)31-24-11-5-7-13-29(24)36-32(31)26-20-35-28-15-14-23(33(37)38)18-25(26)28/h1-15,18,20,30,35-36H,16-17,19,34H2,(H,37,38)
InChIKeyVAOBPSRUPFQVFQ-UHFFFAOYSA-N
MW531.68 g/mol
LogP7.86
Rot. Bonds9

About 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid

3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid (PubChem CID 91284659) has the molecular formula C33H29N3O2S and a molecular weight of 531.68 g/mol. Its IUPAC name is 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid
PubChem CID91284659
Molecular FormulaC33H29N3O2S
Molecular Weight531.68 g/mol
Exact Mass531.20
IUPAC Name3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid
SMILESNc1ccccc1CC(SCCc1ccccc1)c1c(-c2c[nH]c3ccc(C(=O)O)cc23)[nH]c2ccccc12
InChIInChI=1S/C33H29N3O2S/c34-27-12-6-4-10-22(27)19-30(39-17-16-21-8-2-1-3-9-21)31-24-11-5-7-13-29(24)36-32(31)26-20-35-28-15-14-23(33(37)38)18-25(26)28/h1-15,18,20,30,35-36H,16-17,19,34H2,(H,37,38)
InChIKeyVAOBPSRUPFQVFQ-UHFFFAOYSA-N
XLogP7.86
TPSA94.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carmoxirole
CID 57364
1H-Indole-5-Carboxylic Acid
CID 74280
Chromopyrrolic acid
CID 11326613
3-Substituted indolin-2-one 11b
CID 5329139
5-Carboxytryptamine
CID 19605739
1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid
CID 755947
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
3-(1H-indol-5-yl)benzoic Acid
CID 4135877
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
2-cyclopentyl-4-(5-phenyl-1H-indol-3-yl)benzoic acid
CID 53316137
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid (CID 91284659) is 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid is Nc1ccccc1CC(SCCc1ccccc1)c1c(-c2c[nH]c3ccc(C(=O)O)cc23)[nH]c2ccccc12.
What is the InChIKey of 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid?
The InChIKey is VAOBPSRUPFQVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O2S/c34-27-12-6-4-10-22(27)19-30(39-17-16-21-8-2-1-3-9-21)31-24-11-5-7-13-29(24)36-32(31)26-20-35-28-15-14-23(33(37)38)18-25(26)28/h1-15,18,20,30,35-36H,16-17,19,34H2,(H,37,38).
What are the key properties of 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid?
3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid has a molecular weight of 531.68 g/mol, XLogP of 7.86, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 91284659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).