3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole

C16H14ClN2O2S- — CID 58459669

IUPAC3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole
SMILESO=S([O-])Nc1ccc(CCc2cccc3c(Cl)c[nH]c23)cc1
InChIInChI=1S/C16H15ClN2O2S/c17-15-10-18-16-12(2-1-3-14(15)16)7-4-11-5-8-13(9-6-11)19-22(20)21/h1-3,5-6,8-10,18-19H,4,7H2,(H,20,21)/p-1
InChIKeyBHBPZMZESGNQPO-UHFFFAOYSA-M
MW333.82 g/mol
LogP3.81
Rot. Bonds5

About 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole

3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole (PubChem CID 58459669) has the molecular formula C16H14ClN2O2S- and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole
PubChem CID58459669
Molecular FormulaC16H14ClN2O2S-
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole
SMILESO=S([O-])Nc1ccc(CCc2cccc3c(Cl)c[nH]c23)cc1
InChIInChI=1S/C16H15ClN2O2S/c17-15-10-18-16-12(2-1-3-14(15)16)7-4-11-5-8-13(9-6-11)19-22(20)21/h1-3,5-6,8-10,18-19H,4,7H2,(H,20,21)/p-1
InChIKeyBHBPZMZESGNQPO-UHFFFAOYSA-M
XLogP3.81
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole?
The IUPAC name of 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole (CID 58459669) is 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole.
What is the SMILES notation for 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole?
The canonical SMILES for 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole is O=S([O-])Nc1ccc(CCc2cccc3c(Cl)c[nH]c23)cc1.
What is the InChIKey of 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole?
The InChIKey is BHBPZMZESGNQPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15ClN2O2S/c17-15-10-18-16-12(2-1-3-14(15)16)7-4-11-5-8-13(9-6-11)19-22(20)21/h1-3,5-6,8-10,18-19H,4,7H2,(H,20,21)/p-1.
What are the key properties of 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole?
3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole has a molecular weight of 333.82 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[2-[4-(sulfinatoamino)phenyl]ethyl]-1H-indole is sourced from PubChem (CID 58459669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).