3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one

C33H40N3O+ — CID 58915149

About 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one

3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one (PubChem CID 58915149) has the molecular formula C33H40N3O+ and a molecular weight of 494.70 g/mol. Its IUPAC name is 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
• PubChem CID: 58915149
• Molecular Formula: C33H40N3O+
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.32
• IUPAC Name: 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
• SMILES: CCCCNC1=C(C=C2N(CC)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](C)c2ccccc2C1(C)C
• InChI: InChI=1S/C33H39N3O/c1-8-10-19-34-30-22(20-28-32(3,4)24-15-11-13-17-26(24)35(28)7)31(37)23(30)21-29-33(5,6)25-16-12-14-18-27(25)36(29)9-2/h11-18,20-21H,8-10,19H2,1-7H3/p+1
• InChIKey: DUWCHJLMJGJQJL-UHFFFAOYSA-O
• XLogP: 6.55
• TPSA: 35.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The IUPAC name of 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one (CID 58915149) is 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one.

What is the SMILES notation for 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The canonical SMILES for 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one is CCCCNC1=C(C=C2N(CC)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](C)c2ccccc2C1(C)C.

What is the InChIKey of 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The InChIKey is DUWCHJLMJGJQJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39N3O/c1-8-10-19-34-30-22(20-28-32(3,4)24-15-11-13-17-26(24)35(28)7)31(37)23(30)21-29-33(5,6)25-16-12-14-18-27(25)36(29)9-2/h11-18,20-21H,8-10,19H2,1-7H3/p+1.

What are the key properties of 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one has a molecular weight of 494.70 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(butylamino)-2-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 58915149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).