3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine

C25H21Cl2N3OS — CID 164877526

IUPAC3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine
SMILESCn1cc(CCOc2cccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)c2)c2ccccc21
InChIInChI=1S/C25H21Cl2N3OS/c1-30-15-16(19-7-2-3-8-23(19)30)11-12-31-17-5-4-6-18(13-17)32-29-22-10-9-20(26)24-21(27)14-28-25(22)24/h2-10,13-15,28-29H,11-12H2,1H3
InChIKeyBHAOGRIYLBPIJV-UHFFFAOYSA-N
MW482.44 g/mol
LogP7.71
Rot. Bonds7

About 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine

3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine (PubChem CID 164877526) has the molecular formula C25H21Cl2N3OS and a molecular weight of 482.44 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine
PubChem CID164877526
Molecular FormulaC25H21Cl2N3OS
Molecular Weight482.44 g/mol
Exact Mass481.08
IUPAC Name3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine
SMILESCn1cc(CCOc2cccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)c2)c2ccccc21
InChIInChI=1S/C25H21Cl2N3OS/c1-30-15-16(19-7-2-3-8-23(19)30)11-12-31-17-5-4-6-18(13-17)32-29-22-10-9-20(26)24-21(27)14-28-25(22)24/h2-10,13-15,28-29H,11-12H2,1H3
InChIKeyBHAOGRIYLBPIJV-UHFFFAOYSA-N
XLogP7.71
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine
CID 164877569
3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine
CID 164877681
N-[5-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-methoxyphenyl]acetamide
CID 164863473
3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide
CID 164877450
3-[(2-chlorophenoxy)methyl]-1-methylindole
CID 117171277
2-[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]ethylazanium
CID 149136552
3-(2-bromoethyl)-1-methylindole
CID 13153306
methyl N-[2-(1-methylindol-3-yl)ethyl]carbamate
CID 14613226
2-[2-(1-methylindol-3-yl)ethylamino]acetonitrile
CID 115131227
3-(1-methylindol-3-yl)propan-1-amine
CID 3930315
(4-chloro-1-methylindol-3-yl)methanol
CID 117119629
2-(1-methylindol-3-yl)ethanesulfonyl chloride
CID 82483252

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine?
The IUPAC name of 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine (CID 164877526) is 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine.
What is the SMILES notation for 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine?
The canonical SMILES for 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine is Cn1cc(CCOc2cccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)c2)c2ccccc21.
What is the InChIKey of 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine?
The InChIKey is BHAOGRIYLBPIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3OS/c1-30-15-16(19-7-2-3-8-23(19)30)11-12-31-17-5-4-6-18(13-17)32-29-22-10-9-20(26)24-21(27)14-28-25(22)24/h2-10,13-15,28-29H,11-12H2,1H3.
What are the key properties of 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine?
3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine has a molecular weight of 482.44 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[2-(1-methylindol-3-yl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine is sourced from PubChem (CID 164877526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).