3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine

C20H25Cl2N5S2 — CID 164863701

IUPAC3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine
SMILESCCN.Clc1ccc(NSc2ccc(SN3CCNCC3)cc2)c2[nH]cc(Cl)c12
InChIInChI=1S/C18H18Cl2N4S2.C2H7N/c19-14-5-6-16(18-17(14)15(20)11-22-18)23-25-12-1-3-13(4-2-12)26-24-9-7-21-8-10-24;1-2-3/h1-6,11,21-23H,7-10H2;2-3H2,1H3
InChIKeyRUUFGSOEBVIVKU-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.47
Rot. Bonds5

About 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine

3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine (PubChem CID 164863701) has the molecular formula C20H25Cl2N5S2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine.

Molecular Properties

Compound Name3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine
PubChem CID164863701
Molecular FormulaC20H25Cl2N5S2
Molecular Weight470.50 g/mol
Exact Mass469.09
IUPAC Name3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine
SMILESCCN.Clc1ccc(NSc2ccc(SN3CCNCC3)cc2)c2[nH]cc(Cl)c12
InChIInChI=1S/C18H18Cl2N4S2.C2H7N/c19-14-5-6-16(18-17(14)15(20)11-22-18)23-25-12-1-3-13(4-2-12)26-24-9-7-21-8-10-24;1-2-3/h1-6,11,21-23H,7-10H2;2-3H2,1H3
InChIKeyRUUFGSOEBVIVKU-UHFFFAOYSA-N
XLogP5.47
TPSA69.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine?
The IUPAC name of 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine (CID 164863701) is 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine.
What is the SMILES notation for 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine?
The canonical SMILES for 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine is CCN.Clc1ccc(NSc2ccc(SN3CCNCC3)cc2)c2[nH]cc(Cl)c12.
What is the InChIKey of 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine?
The InChIKey is RUUFGSOEBVIVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4S2.C2H7N/c19-14-5-6-16(18-17(14)15(20)11-22-18)23-25-12-1-3-13(4-2-12)26-24-9-7-21-8-10-24;1-2-3/h1-6,11,21-23H,7-10H2;2-3H2,1H3.
What are the key properties of 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine?
3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine has a molecular weight of 470.50 g/mol, XLogP of 5.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(4-piperazin-1-ylsulfanylphenyl)sulfanyl-1H-indol-7-amine;ethanamine is sourced from PubChem (CID 164863701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).