N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide

C32H29ClN6O2 — CID 123303314

About N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide

N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide (PubChem CID 123303314) has the molecular formula C32H29ClN6O2 and a molecular weight of 565.08 g/mol. Its IUPAC name is N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
• PubChem CID: 123303314
• Molecular Formula: C32H29ClN6O2
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
• SMILES: CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
• InChI: InChI=1S/C32H29ClN6O2/c1-39(2)18-6-11-30(40)36-22-14-12-21(13-15-22)32(41)37-24-8-5-7-23(19-24)35-29-17-16-27(33)31(38-29)26-20-34-28-10-4-3-9-25(26)28/h3-17,19-20,34H,18H2,1-2H3,(H,35,38)(H,36,40)(H,37,41)
• InChIKey: ANJQEYFONVPWOA-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 102.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

The IUPAC name of N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide (CID 123303314) is N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide.

What is the SMILES notation for N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

The canonical SMILES for N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide is CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.

What is the InChIKey of N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

The InChIKey is ANJQEYFONVPWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O2/c1-39(2)18-6-11-30(40)36-22-14-12-21(13-15-22)32(41)37-24-8-5-7-23(19-24)35-29-17-16-27(33)31(38-29)26-20-34-28-10-4-3-9-25(26)28/h3-17,19-20,34H,18H2,1-2H3,(H,35,38)(H,36,40)(H,37,41).

What are the key properties of N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide has a molecular weight of 565.08 g/mol, XLogP of 6.94, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide is sourced from PubChem (CID 123303314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).