3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine

C30H33N3O — CID 122442530

About 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine

3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine (PubChem CID 122442530) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine.

Molecular Properties

• Compound Name: 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
• PubChem CID: 122442530
• Molecular Formula: C30H33N3O
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.26
• IUPAC Name: 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
• SMILES: CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.NCCc1c[nH]c2ccc(O)cc12
• InChI: InChI=1S/C20H21N.C10H12N2O/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h3-6,8-14H,7,15H2,1-2H3;1-2,5-6,12-13H,3-4,11H2
• InChIKey: GRBAHBHJQXRWBM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 65.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine?

The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine (CID 122442530) is 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine.

What is the SMILES notation for 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine?

The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine is CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.NCCc1c[nH]c2ccc(O)cc12.

What is the InChIKey of 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine?

The InChIKey is GRBAHBHJQXRWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N.C10H12N2O/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h3-6,8-14H,7,15H2,1-2H3;1-2,5-6,12-13H,3-4,11H2.

What are the key properties of 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine?

3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine has a molecular weight of 451.61 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethyl)-1H-indol-5-ol;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine is sourced from PubChem (CID 122442530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).