7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide

C27H26Cl2FN5O2 — CID 51029710

About 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide

7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide (PubChem CID 51029710) has the molecular formula C27H26Cl2FN5O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
• PubChem CID: 51029710
• Molecular Formula: C27H26Cl2FN5O2
• Molecular Weight: 542.44 g/mol
• Exact Mass: 541.14
• IUPAC Name: 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-c2ccc3c4c([nH]c3c2)CCN(C(=O)N(C)C)C4)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H26Cl2FN5O2/c1-14(24-19(28)6-7-20(30)25(24)29)37-23-11-16(12-32-26(23)31)15-4-5-17-18-13-35(27(36)34(2)3)9-8-21(18)33-22(17)10-15/h4-7,10-12,14,33H,8-9,13H2,1-3H3,(H2,31,32)/t14-/m1/s1
• InChIKey: NWGLKPFCJFOMTM-CQSZACIVSA-N
• XLogP: 6.44
• TPSA: 87.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	6.44
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 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?

The IUPAC name of 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide (CID 51029710) is 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide.

What is the SMILES notation for 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?

The canonical SMILES for 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide is C[C@@H](Oc1cc(-c2ccc3c4c([nH]c3c2)CCN(C(=O)N(C)C)C4)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?

The InChIKey is NWGLKPFCJFOMTM-CQSZACIVSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O2/c1-14(24-19(28)6-7-20(30)25(24)29)37-23-11-16(12-32-26(23)31)15-4-5-17-18-13-35(27(36)34(2)3)9-8-21(18)33-22(17)10-15/h4-7,10-12,14,33H,8-9,13H2,1-3H3,(H2,31,32)/t14-/m1/s1.

What are the key properties of 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide?

7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide has a molecular weight of 542.44 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide is sourced from PubChem (CID 51029710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).