3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine

C21H25Cl2N3OS — CID 164877744

IUPAC3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine
SMILESCNCCCCCCOc1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1
InChIInChI=1S/C21H25Cl2N3OS/c1-24-12-4-2-3-5-13-27-15-6-8-16(9-7-15)28-26-19-11-10-17(22)20-18(23)14-25-21(19)20/h6-11,14,24-26H,2-5,12-13H2,1H3
InChIKeyWEIGVUMAHFOOCJ-UHFFFAOYSA-N
MW438.42 g/mol
LogP6.75
Rot. Bonds11

About 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine

3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine (PubChem CID 164877744) has the molecular formula C21H25Cl2N3OS and a molecular weight of 438.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine
PubChem CID164877744
Molecular FormulaC21H25Cl2N3OS
Molecular Weight438.42 g/mol
Exact Mass437.11
IUPAC Name3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine
SMILESCNCCCCCCOc1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1
InChIInChI=1S/C21H25Cl2N3OS/c1-24-12-4-2-3-5-13-27-15-6-8-16(9-7-15)28-26-19-11-10-17(22)20-18(23)14-25-21(19)20/h6-11,14,24-26H,2-5,12-13H2,1H3
InChIKeyWEIGVUMAHFOOCJ-UHFFFAOYSA-N
XLogP6.75
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine
CID 164877569
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
N-[5-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-methoxyphenyl]acetamide
CID 164863473
3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine
CID 164877681
5-(4-methoxyphenoxy)-N-methylpentan-1-amine
CID 62458714
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
N-methyl-4-pyridin-4-yloxybutan-1-amine
CID 174683460
5-(2-chloro-5-methylphenoxy)-N-methylpentan-1-amine
CID 62485519
N-methyl-3-phenoxypropan-1-amine
CID 22067856
tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate
CID 164877615
N-(3,4-dichloro-1H-indol-7-yl)-1H-pyrazole-4-sulfonamide
CID 155193461
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
CID 62583689

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine?
The IUPAC name of 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine (CID 164877744) is 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine.
What is the SMILES notation for 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine?
The canonical SMILES for 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine is CNCCCCCCOc1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1.
What is the InChIKey of 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine?
The InChIKey is WEIGVUMAHFOOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3OS/c1-24-12-4-2-3-5-13-27-15-6-8-16(9-7-15)28-26-19-11-10-17(22)20-18(23)14-25-21(19)20/h6-11,14,24-26H,2-5,12-13H2,1H3.
What are the key properties of 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine?
3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine has a molecular weight of 438.42 g/mol, XLogP of 6.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine is sourced from PubChem (CID 164877744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).