2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid

C21H17ClN2O4S — CID 69399453

IUPAC2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid
SMILESCc1c(N(c2cccc3ccccc23)S(=O)O)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C21H17ClN2O4S/c1-13-21(17-11-15(22)9-10-18(17)23(13)12-20(25)26)24(29(27)28)19-8-4-6-14-5-2-3-7-16(14)19/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyMMJXEXXBKNHDOC-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.12
Rot. Bonds5

About 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid

2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid (PubChem CID 69399453) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid
PubChem CID69399453
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid
SMILESCc1c(N(c2cccc3ccccc23)S(=O)O)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C21H17ClN2O4S/c1-13-21(17-11-15(22)9-10-18(17)23(13)12-20(25)26)24(29(27)28)19-8-4-6-14-5-2-3-7-16(14)19/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyMMJXEXXBKNHDOC-UHFFFAOYSA-N
XLogP5.12
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid (CID 69399453) is 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid is Cc1c(N(c2cccc3ccccc23)S(=O)O)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid?
The InChIKey is MMJXEXXBKNHDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-13-21(17-11-15(22)9-10-18(17)23(13)12-20(25)26)24(29(27)28)19-8-4-6-14-5-2-3-7-16(14)19/h2-11H,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid?
2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid has a molecular weight of 428.90 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid is sourced from PubChem (CID 69399453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).