3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine

C23H22Cl2FN3O — CID 90205558

IUPAC3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine
SMILESCC1(C)CNc2ccc(-c3cnc(N)c(OCCc4c(Cl)ccc(F)c4Cl)c3)cc21
InChIInChI=1S/C23H22Cl2FN3O/c1-23(2)12-29-19-6-3-13(9-16(19)23)14-10-20(22(27)28-11-14)30-8-7-15-17(24)4-5-18(26)21(15)25/h3-6,9-11,29H,7-8,12H2,1-2H3,(H2,27,28)
InChIKeyZPZWLJYJKMHPRO-UHFFFAOYSA-N
MW446.35 g/mol
LogP6.10
Rot. Bonds5

About 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine

3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine (PubChem CID 90205558) has the molecular formula C23H22Cl2FN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine
PubChem CID90205558
Molecular FormulaC23H22Cl2FN3O
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine
SMILESCC1(C)CNc2ccc(-c3cnc(N)c(OCCc4c(Cl)ccc(F)c4Cl)c3)cc21
InChIInChI=1S/C23H22Cl2FN3O/c1-23(2)12-29-19-6-3-13(9-16(19)23)14-10-20(22(27)28-11-14)30-8-7-15-17(24)4-5-18(26)21(15)25/h3-6,9-11,29H,7-8,12H2,1-2H3,(H2,27,28)
InChIKeyZPZWLJYJKMHPRO-UHFFFAOYSA-N
XLogP6.10
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine?
The IUPAC name of 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine (CID 90205558) is 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine.
What is the SMILES notation for 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine?
The canonical SMILES for 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine is CC1(C)CNc2ccc(-c3cnc(N)c(OCCc4c(Cl)ccc(F)c4Cl)c3)cc21.
What is the InChIKey of 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine?
The InChIKey is ZPZWLJYJKMHPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O/c1-23(2)12-29-19-6-3-13(9-16(19)23)14-10-20(22(27)28-11-14)30-8-7-15-17(24)4-5-18(26)21(15)25/h3-6,9-11,29H,7-8,12H2,1-2H3,(H2,27,28).
What are the key properties of 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine?
3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine has a molecular weight of 446.35 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,3-dimethyl-1,2-dihydroindol-5-yl)pyridin-2-amine is sourced from PubChem (CID 90205558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).