9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide

C26H18ClF2N3O2 — CID 10322808

IUPAC9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NOCc1ccccc1)c1cc2c3ccccc3n(Cc3c(F)ccc(Cl)c3F)c2cn1
InChIInChI=1S/C26H18ClF2N3O2/c27-20-10-11-21(28)19(25(20)29)14-32-23-9-5-4-8-17(23)18-12-22(30-13-24(18)32)26(33)31-34-15-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,31,33)
InChIKeyMAESRZMPMZONBX-UHFFFAOYSA-N
MW477.90 g/mol
LogP6.03
Rot. Bonds6

About 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide

9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide (PubChem CID 10322808) has the molecular formula C26H18ClF2N3O2 and a molecular weight of 477.90 g/mol. Its IUPAC name is 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide
PubChem CID10322808
Molecular FormulaC26H18ClF2N3O2
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC Name9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NOCc1ccccc1)c1cc2c3ccccc3n(Cc3c(F)ccc(Cl)c3F)c2cn1
InChIInChI=1S/C26H18ClF2N3O2/c27-20-10-11-21(28)19(25(20)29)14-32-23-9-5-4-8-17(23)18-12-22(30-13-24(18)32)26(33)31-34-15-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,31,33)
InChIKeyMAESRZMPMZONBX-UHFFFAOYSA-N
XLogP6.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide (CID 10322808) is 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide is O=C(NOCc1ccccc1)c1cc2c3ccccc3n(Cc3c(F)ccc(Cl)c3F)c2cn1.
What is the InChIKey of 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide?
The InChIKey is MAESRZMPMZONBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N3O2/c27-20-10-11-21(28)19(25(20)29)14-32-23-9-5-4-8-17(23)18-12-22(30-13-24(18)32)26(33)31-34-15-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,31,33).
What are the key properties of 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide?
9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide has a molecular weight of 477.90 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chloro-2,6-difluorophenyl)methyl]-N-phenylmethoxypyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 10322808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).