5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C30H31Cl2FN4O — CID 51030728

About 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 51030728) has the molecular formula C30H31Cl2FN4O and a molecular weight of 553.51 g/mol. Its IUPAC name is 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• PubChem CID: 51030728
• Molecular Formula: C30H31Cl2FN4O
• Molecular Weight: 553.51 g/mol
• Exact Mass: 552.19
• IUPAC Name: 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• SMILES: C[C@@H](Oc1cc(-c2ccc3[nH]c4c(c3c2)CN(C2CCCCC2)CC4)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C30H31Cl2FN4O/c1-17(28-23(31)8-9-24(33)29(28)32)38-27-14-19(15-35-30(27)34)18-7-10-25-21(13-18)22-16-37(12-11-26(22)36-25)20-5-3-2-4-6-20/h7-10,13-15,17,20,36H,2-6,11-12,16H2,1H3,(H2,34,35)/t17-/m1/s1
• InChIKey: XEMKHSSWHSCAJZ-QGZVFWFLSA-N
• XLogP: 8.09
• TPSA: 67.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The IUPAC name of 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 51030728) is 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

What is the SMILES notation for 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The canonical SMILES for 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is C[C@@H](Oc1cc(-c2ccc3[nH]c4c(c3c2)CN(C2CCCCC2)CC4)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

The InChIKey is XEMKHSSWHSCAJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O/c1-17(28-23(31)8-9-24(33)29(28)32)38-27-14-19(15-35-30(27)34)18-7-10-25-21(13-18)22-16-37(12-11-26(22)36-25)20-5-3-2-4-6-20/h7-10,13-15,17,20,36H,2-6,11-12,16H2,1H3,(H2,34,35)/t17-/m1/s1.

What are the key properties of 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?

5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 553.51 g/mol, XLogP of 8.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 51030728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).