4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid

C23H19N3O4S — CID 87999746

IUPAC4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid
SMILESCOc1ccc(-c2cc3ccccc3[nH]2)cc1NC(=O)N(S)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19N3O4S/c1-30-21-11-8-16(19-12-15-4-2-3-5-18(15)24-19)13-20(21)25-23(29)26(31)17-9-6-14(7-10-17)22(27)28/h2-13,24,31H,1H3,(H,25,29)(H,27,28)
InChIKeyZJBFUIABPVXLNE-UHFFFAOYSA-N
MW433.49 g/mol
LogP5.43
Rot. Bonds5

About 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid

4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid (PubChem CID 87999746) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid
PubChem CID87999746
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid
SMILESCOc1ccc(-c2cc3ccccc3[nH]2)cc1NC(=O)N(S)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19N3O4S/c1-30-21-11-8-16(19-12-15-4-2-3-5-18(15)24-19)13-20(21)25-23(29)26(31)17-9-6-14(7-10-17)22(27)28/h2-13,24,31H,1H3,(H,25,29)(H,27,28)
InChIKeyZJBFUIABPVXLNE-UHFFFAOYSA-N
XLogP5.43
TPSA94.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid?
The IUPAC name of 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid (CID 87999746) is 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid.
What is the SMILES notation for 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid?
The canonical SMILES for 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid is COc1ccc(-c2cc3ccccc3[nH]2)cc1NC(=O)N(S)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid?
The InChIKey is ZJBFUIABPVXLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-30-21-11-8-16(19-12-15-4-2-3-5-18(15)24-19)13-20(21)25-23(29)26(31)17-9-6-14(7-10-17)22(27)28/h2-13,24,31H,1H3,(H,25,29)(H,27,28).
What are the key properties of 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid?
4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid has a molecular weight of 433.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid is sourced from PubChem (CID 87999746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).