3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine

C27H26Cl2FN3OS — CID 164877681

IUPAC3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine
SMILESFc1cc(OCCc2ccc(N3CCCCC3)cc2)ccc1SNc1ccc(Cl)c2c(Cl)c[nH]c12
InChIInChI=1S/C27H26Cl2FN3OS/c28-21-9-10-24(27-26(21)22(29)17-31-27)32-35-25-11-8-20(16-23(25)30)34-15-12-18-4-6-19(7-5-18)33-13-2-1-3-14-33/h4-11,16-17,31-32H,1-3,12-15H2
InChIKeyXYZYJMKRUDGMRU-UHFFFAOYSA-N
MW530.50 g/mol
LogP8.34
Rot. Bonds8

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

3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine (PubChem CID 164877681) has the molecular formula C27H26Cl2FN3OS and a molecular weight of 530.50 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine.

Molecular Properties

Compound Name3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine
PubChem CID164877681
Molecular FormulaC27H26Cl2FN3OS
Molecular Weight530.50 g/mol
Exact Mass529.12
IUPAC Name3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine
SMILESFc1cc(OCCc2ccc(N3CCCCC3)cc2)ccc1SNc1ccc(Cl)c2c(Cl)c[nH]c12
InChIInChI=1S/C27H26Cl2FN3OS/c28-21-9-10-24(27-26(21)22(29)17-31-27)32-35-25-11-8-20(16-23(25)30)34-15-12-18-4-6-19(7-5-18)33-13-2-1-3-14-33/h4-11,16-17,31-32H,1-3,12-15H2
InChIKeyXYZYJMKRUDGMRU-UHFFFAOYSA-N
XLogP8.34
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine
CID 164877955
N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide
CID 164877807
3,4-dichloro-N-[4-(3-methylbutoxy)phenyl]sulfanyl-1H-indol-7-amine
CID 164877569
3,4-dichloro-N-[4-[6-(methylamino)hexoxy]phenyl]sulfanyl-1H-indol-7-amine
CID 164877744
4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide
CID 164877587
tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate
CID 164877615
1-[2-(4-chloro-3-fluorophenoxy)ethyl]pyrrolidine
CID 82727267
1-chloro-2-fluoro-4-[2-(4-methoxyphenyl)ethoxy]benzene
CID 82727338
[4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane
CID 58430006
N-[5-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-methoxyphenyl]acetamide
CID 164863473
5-chloro-2-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43775985
1-chloro-2-fluoro-4-[2-(4-nitrophenyl)ethoxy]benzene
CID 82727336

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine?
The IUPAC name of 3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine (CID 164877681) is 3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine.
What is the SMILES notation for 3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine?
The canonical SMILES for 3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine is Fc1cc(OCCc2ccc(N3CCCCC3)cc2)ccc1SNc1ccc(Cl)c2c(Cl)c[nH]c12.
What is the InChIKey of 3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine?
The InChIKey is XYZYJMKRUDGMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN3OS/c28-21-9-10-24(27-26(21)22(29)17-31-27)32-35-25-11-8-20(16-23(25)30)34-15-12-18-4-6-19(7-5-18)33-13-2-1-3-14-33/h4-11,16-17,31-32H,1-3,12-15H2.
What are the key properties of 3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine?
3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine has a molecular weight of 530.50 g/mol, XLogP of 8.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-fluoro-4-[2-(4-piperidin-1-ylphenyl)ethoxy]phenyl]sulfanyl-1H-indol-7-amine is sourced from PubChem (CID 164877681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).