N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide

C24H22Cl3N3O3 — CID 138458016

About N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide

N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide (PubChem CID 138458016) has the molecular formula C24H22Cl3N3O3 and a molecular weight of 506.82 g/mol. Its IUPAC name is N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide
• PubChem CID: 138458016
• Molecular Formula: C24H22Cl3N3O3
• Molecular Weight: 506.82 g/mol
• Exact Mass: 505.07
• IUPAC Name: N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(Cl)cc1-c1n[nH]c2c1CC[C@@H](c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C24H22Cl3N3O3/c1-4-20(31)28-16-8-6-13(25)10-15(16)24-14-7-5-12(9-17(14)29-30-24)21-22(26)18(32-2)11-19(33-3)23(21)27/h4,6,8,10-12H,1,5,7,9H2,2-3H3,(H,28,31)(H,29,30)/t12-/m1/s1
• InChIKey: BECXZLQAVTWDSG-GFCCVEGCSA-N
• XLogP: 6.45
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide (CID 138458016) is N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cl)cc1-c1n[nH]c2c1CC[C@@H](c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide?

The InChIKey is BECXZLQAVTWDSG-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H22Cl3N3O3/c1-4-20(31)28-16-8-6-13(25)10-15(16)24-14-7-5-12(9-17(14)29-30-24)21-22(26)18(32-2)11-19(33-3)23(21)27/h4,6,8,10-12H,1,5,7,9H2,2-3H3,(H,28,31)(H,29,30)/t12-/m1/s1.

What are the key properties of N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide?

N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide has a molecular weight of 506.82 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 138458016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).