3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one

C33H34ClN5O3 — CID 169185603

About 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one (PubChem CID 169185603) has the molecular formula C33H34ClN5O3 and a molecular weight of 584.12 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one
• PubChem CID: 169185603
• Molecular Formula: C33H34ClN5O3
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.24
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2C#CC23CC(CN2C(=O)/C=C/CN(C)C)C3)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C33H34ClN5O3/c1-38(2)16-6-11-28(41)39-20-21-17-33(39,18-21)14-12-22-19-35-15-13-23(22)30-31(29-25(36-30)8-5-10-27(29)40)37-26-9-4-7-24(34)32(26)42-3/h4,6-7,9,11,13,15,19,21,36-37H,5,8,10,16-18,20H2,1-3H3/b11-6+
• InChIKey: UASPQVDNNHPRCZ-IZZDOVSWSA-N
• XLogP: 5.46
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one (CID 169185603) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one.

What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#CC23CC(CN2C(=O)/C=C/CN(C)C)C3)[nH]c2c1C(=O)CCC2.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one?

The InChIKey is UASPQVDNNHPRCZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C33H34ClN5O3/c1-38(2)16-6-11-28(41)39-20-21-17-33(39,18-21)14-12-22-19-35-15-13-23(22)30-31(29-25(36-30)8-5-10-27(29)40)37-26-9-4-7-24(34)32(26)42-3/h4,6-7,9,11,13,15,19,21,36-37H,5,8,10,16-18,20H2,1-3H3/b11-6+.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one?

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 584.12 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[2.1.1]hexan-1-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 169185603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).