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

C19H20Cl2N2OS — CID 164877569

IUPAC3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine
SMILESCC(C)CCOc1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1
InChIInChI=1S/C19H20Cl2N2OS/c1-12(2)9-10-24-13-3-5-14(6-4-13)25-23-17-8-7-15(20)18-16(21)11-22-19(17)18/h3-8,11-12,22-23H,9-10H2,1-2H3
InChIKeyCGHZKSIGEFYGPJ-UHFFFAOYSA-N
MW395.36 g/mol
LogP7.02
Rot. Bonds7

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

3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine (PubChem CID 164877569) has the molecular formula C19H20Cl2N2OS and a molecular weight of 395.36 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine.

Molecular Properties

Compound Name3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine
PubChem CID164877569
Molecular FormulaC19H20Cl2N2OS
Molecular Weight395.36 g/mol
Exact Mass394.07
IUPAC Name3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine
SMILESCC(C)CCOc1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1
InChIInChI=1S/C19H20Cl2N2OS/c1-12(2)9-10-24-13-3-5-14(6-4-13)25-23-17-8-7-15(20)18-16(21)11-22-19(17)18/h3-8,11-12,22-23H,9-10H2,1-2H3
InChIKeyCGHZKSIGEFYGPJ-UHFFFAOYSA-N
XLogP7.02
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.36
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine
CID 164877744
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
methyl-[4-(3-methylbutoxy)phenyl]iodanium
CID 168795737
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
2-chloro-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4927887
1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene
CID 169289853
1-(3-methylbutoxy)-4-(1-methylcyclobutyl)sulfanylbenzene
CID 168996646
N-ethyl-1-[4-(3-methylbutoxy)phenyl]propan-2-amine
CID 115494877
N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54809601
1-(3-methylbutoxy)-4-phenylbenzene
CID 91725732
N'-(4-fluorobenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 4927856

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine?
The IUPAC name of 3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine (CID 164877569) is 3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine.
What is the SMILES notation for 3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine?
The canonical SMILES for 3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine is CC(C)CCOc1ccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)cc1.
What is the InChIKey of 3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine?
The InChIKey is CGHZKSIGEFYGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2OS/c1-12(2)9-10-24-13-3-5-14(6-4-13)25-23-17-8-7-15(20)18-16(21)11-22-19(17)18/h3-8,11-12,22-23H,9-10H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine?
3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine has a molecular weight of 395.36 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine is sourced from PubChem (CID 164877569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).