3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine

C25H23Cl2FN4O3S — CID 51029537

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2ccc3c4c([nH]c3c2)CCN(S(C)(=O)=O)C4)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H23Cl2FN4O3S/c1-13(23-18(26)5-6-19(28)24(23)27)35-22-10-15(11-30-25(22)29)14-3-4-16-17-12-32(36(2,33)34)8-7-20(17)31-21(16)9-14/h3-6,9-11,13,31H,7-8,12H2,1-2H3,(H2,29,30)/t13-/m1/s1
InChIKeyXUCFDFFKQAPSKV-CYBMUJFWSA-N
MW549.46 g/mol
LogP5.72
Rot. Bonds5

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine (PubChem CID 51029537) has the molecular formula C25H23Cl2FN4O3S and a molecular weight of 549.46 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine
PubChem CID51029537
Molecular FormulaC25H23Cl2FN4O3S
Molecular Weight549.46 g/mol
Exact Mass548.09
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2ccc3c4c([nH]c3c2)CCN(S(C)(=O)=O)C4)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H23Cl2FN4O3S/c1-13(23-18(26)5-6-19(28)24(23)27)35-22-10-15(11-30-25(22)29)14-3-4-16-17-12-32(36(2,33)34)8-7-20(17)31-21(16)9-14/h3-6,9-11,13,31H,7-8,12H2,1-2H3,(H2,29,30)/t13-/m1/s1
InChIKeyXUCFDFFKQAPSKV-CYBMUJFWSA-N
XLogP5.72
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine (CID 51029537) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine is C[C@@H](Oc1cc(-c2ccc3c4c([nH]c3c2)CCN(S(C)(=O)=O)C4)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine?
The InChIKey is XUCFDFFKQAPSKV-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O3S/c1-13(23-18(26)5-6-19(28)24(23)27)35-22-10-15(11-30-25(22)29)14-3-4-16-17-12-32(36(2,33)34)8-7-20(17)31-21(16)9-14/h3-6,9-11,13,31H,7-8,12H2,1-2H3,(H2,29,30)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine has a molecular weight of 549.46 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-methylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-amine is sourced from PubChem (CID 51029537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).