2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

C33H36ClN5O5 — CID 164566332

About 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (PubChem CID 164566332) has the molecular formula C33H36ClN5O5 and a molecular weight of 618.13 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
• PubChem CID: 164566332
• Molecular Formula: C33H36ClN5O5
• Molecular Weight: 618.13 g/mol
• Exact Mass: 617.24
• IUPAC Name: 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
• SMILES: COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNCCO)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNCCO
• InChI: InChI=1S/C33H36ClN5O5/c1-42-30-16-22(17-31(43-2)27(30)19-36-13-15-41)39-29-9-5-6-23(26(29)20-37-39)24-7-4-8-25(32(24)34)28-11-10-21(18-35-12-14-40)33(38-28)44-3/h4-11,16-17,20,35-36,40-41H,12-15,18-19H2,1-3H3
• InChIKey: KLTDHELNYSFWHR-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 122.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.13
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?

The IUPAC name of 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (CID 164566332) is 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

What is the SMILES notation for 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?

The canonical SMILES for 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNCCO)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNCCO.

What is the InChIKey of 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?

The InChIKey is KLTDHELNYSFWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O5/c1-42-30-16-22(17-31(43-2)27(30)19-36-13-15-41)39-29-9-5-6-23(26(29)20-37-39)24-7-4-8-25(32(24)34)28-11-10-21(18-35-12-14-40)33(38-28)44-3/h4-11,16-17,20,35-36,40-41H,12-15,18-19H2,1-3H3.

What are the key properties of 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?

2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol has a molecular weight of 618.13 g/mol, XLogP of 4.60, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 164566332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).