N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide

C29H35Cl2N5O3 — CID 138458017

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

N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (PubChem CID 138458017) has the molecular formula C29H35Cl2N5O3 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
• PubChem CID: 138458017
• Molecular Formula: C29H35Cl2N5O3
• Molecular Weight: 572.54 g/mol
• Exact Mass: 571.21
• IUPAC Name: N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(N(C)CCN(C)C)cc1-c1n[nH]c2c1CC[C@H](c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C29H35Cl2N5O3/c1-7-25(37)32-21-11-9-18(36(4)13-12-35(2)3)15-20(21)29-19-10-8-17(14-22(19)33-34-29)26-27(30)23(38-5)16-24(39-6)28(26)31/h7,9,11,15-17H,1,8,10,12-14H2,2-6H3,(H,32,37)(H,33,34)/t17-/m0/s1
• InChIKey: HQHAEKLTISEASH-KRWDZBQOSA-N
• XLogP: 5.80
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (CID 138458017) is N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.

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

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

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

The InChIKey is HQHAEKLTISEASH-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H35Cl2N5O3/c1-7-25(37)32-21-11-9-18(36(4)13-12-35(2)3)15-20(21)29-19-10-8-17(14-22(19)33-34-29)26-27(30)23(38-5)16-24(39-6)28(26)31/h7,9,11,15-17H,1,8,10,12-14H2,2-6H3,(H,32,37)(H,33,34)/t17-/m0/s1.

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

N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide has a molecular weight of 572.54 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 138458017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).