2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile

C24H27N7O2 — CID 59049442

About 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile

2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile (PubChem CID 59049442) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
• PubChem CID: 59049442
• Molecular Formula: C24H27N7O2
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.22
• IUPAC Name: 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
• SMILES: N#CC(C#N)=C(Nc1ccc2cc[nH]c2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
• InChI: InChI=1S/C24H27N7O2/c25-14-18(15-26)23(28-19-7-6-17-8-9-27-21(17)13-19)29-20-5-1-2-12-31(24(20)33)16-22(32)30-10-3-4-11-30/h6-9,13,20,27-29H,1-5,10-12,16H2/t20-/m0/s1
• InChIKey: WOWIPBZSADKTHF-FQEVSTJZSA-N
• XLogP: 2.43
• TPSA: 128.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?

The IUPAC name of 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile (CID 59049442) is 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile.

What is the SMILES notation for 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?

The canonical SMILES for 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccc2cc[nH]c2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O.

What is the InChIKey of 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?

The InChIKey is WOWIPBZSADKTHF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N7O2/c25-14-18(15-26)23(28-19-7-6-17-8-9-27-21(17)13-19)29-20-5-1-2-12-31(24(20)33)16-22(32)30-10-3-4-11-30/h6-9,13,20,27-29H,1-5,10-12,16H2/t20-/m0/s1.

What are the key properties of 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?

2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile has a molecular weight of 445.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 59049442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).