3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile

C28H28N6O3 — CID 167231946

About 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile

3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile (PubChem CID 167231946) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile
• PubChem CID: 167231946
• Molecular Formula: C28H28N6O3
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.22
• IUPAC Name: 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4c[nH]c5ccc(C#N)cc45)CC3)C2=O)cc1OC
• InChI: InChI=1S/C28H28N6O3/c1-37-25-13-20(3-4-21(25)19(15-30)16-31)34-11-8-28(27(34)36)6-9-33(10-7-28)26(35)23-17-32-24-5-2-18(14-29)12-22(23)24/h2-5,12-13,15-17,30,32H,6-11,31H2,1H3/b19-16+,30-15+
• InChIKey: DTYRUNZCYODOCY-VRFWWGIBSA-N
• XLogP: 3.66
• TPSA: 139.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile (CID 167231946) is 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4c[nH]c5ccc(C#N)cc45)CC3)C2=O)cc1OC.

What is the InChIKey of 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile?

The InChIKey is DTYRUNZCYODOCY-VRFWWGIBSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-37-25-13-20(3-4-21(25)19(15-30)16-31)34-11-8-28(27(34)36)6-9-33(10-7-28)26(35)23-17-32-24-5-2-18(14-29)12-22(23)24/h2-5,12-13,15-17,30,32H,6-11,31H2,1H3/b19-16+,30-15+.

What are the key properties of 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile?

3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 167231946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).