2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid

C22H24N2O3S — CID 172609097

IUPAC2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid
SMILESCN(C(=O)c1cc2cc(SCC(=O)O)ccc2[nH]1)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C22H24N2O3S/c1-22(2,3)15-6-5-7-16(12-15)24(4)21(27)19-11-14-10-17(28-13-20(25)26)8-9-18(14)23-19/h5-12,23H,13H2,1-4H3,(H,25,26)
InChIKeyLQICSSSZBRBETH-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.92
Rot. Bonds5

About 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid

2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid (PubChem CID 172609097) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid
PubChem CID172609097
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid
SMILESCN(C(=O)c1cc2cc(SCC(=O)O)ccc2[nH]1)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C22H24N2O3S/c1-22(2,3)15-6-5-7-16(12-15)24(4)21(27)19-11-14-10-17(28-13-20(25)26)8-9-18(14)23-19/h5-12,23H,13H2,1-4H3,(H,25,26)
InChIKeyLQICSSSZBRBETH-UHFFFAOYSA-N
XLogP4.92
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid (CID 172609097) is 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid is CN(C(=O)c1cc2cc(SCC(=O)O)ccc2[nH]1)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid?
The InChIKey is LQICSSSZBRBETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-22(2,3)15-6-5-7-16(12-15)24(4)21(27)19-11-14-10-17(28-13-20(25)26)8-9-18(14)23-19/h5-12,23H,13H2,1-4H3,(H,25,26).
What are the key properties of 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid?
2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid has a molecular weight of 396.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-tert-butylphenyl)-methylcarbamoyl]-1H-indol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 172609097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).