N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline

C29H29N3O3 — CID 16750875

About N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline

N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline (PubChem CID 16750875) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline
• PubChem CID: 16750875
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline
• SMILES: CN(C)c1ccc(/C=C/c2cc3c(c([N+](=O)[O-])c2)OC2(C=C3)N(C)c3ccccc3C2(C)C)cc1
• InChI: InChI=1S/C29H29N3O3/c1-28(2)24-8-6-7-9-25(24)31(5)29(28)17-16-22-18-21(19-26(32(33)34)27(22)35-29)11-10-20-12-14-23(15-13-20)30(3)4/h6-19H,1-5H3/b11-10+
• InChIKey: WMQZYQOKHRTKMS-ZHACJKMWSA-N
• XLogP: 6.36
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline?

The IUPAC name of N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline (CID 16750875) is N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline?

The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline is CN(C)c1ccc(/C=C/c2cc3c(c([N+](=O)[O-])c2)OC2(C=C3)N(C)c3ccccc3C2(C)C)cc1.

What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline?

The InChIKey is WMQZYQOKHRTKMS-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-28(2)24-8-6-7-9-25(24)31(5)29(28)17-16-22-18-21(19-26(32(33)34)27(22)35-29)11-10-20-12-14-23(15-13-20)30(3)4/h6-19H,1-5H3/b11-10+.

What are the key properties of N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline?

N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline has a molecular weight of 467.57 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[(E)-2-(1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]-6-yl)ethenyl]aniline is sourced from PubChem (CID 16750875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).