3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol

C27H37N3O — CID 164938741

About 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol

3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol (PubChem CID 164938741) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol
• PubChem CID: 164938741
• Molecular Formula: C27H37N3O
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.29
• IUPAC Name: 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol
• SMILES: CCN(CC)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/Nc1ccccc1)N2CCCO
• InChI: InChI=1S/C27H37N3O/c1-5-29(6-2)23-16-17-25-24(21-23)27(3,4)26(30(25)19-12-20-31)15-10-11-18-28-22-13-8-7-9-14-22/h7-11,13-18,21,26,28,31H,5-6,12,19-20H2,1-4H3/b15-10+,18-11+
• InChIKey: UEOSQHHOFZPVHQ-MIKCAUBTSA-N
• XLogP: 5.56
• TPSA: 38.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol?

The IUPAC name of 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol (CID 164938741) is 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol.

What is the SMILES notation for 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol?

The canonical SMILES for 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol is CCN(CC)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/Nc1ccccc1)N2CCCO.

What is the InChIKey of 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol?

The InChIKey is UEOSQHHOFZPVHQ-MIKCAUBTSA-N. The full InChI is InChI=1S/C27H37N3O/c1-5-29(6-2)23-16-17-25-24(21-23)27(3,4)26(30(25)19-12-20-31)15-10-11-18-28-22-13-8-7-9-14-22/h7-11,13-18,21,26,28,31H,5-6,12,19-20H2,1-4H3/b15-10+,18-11+.

What are the key properties of 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol?

3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol has a molecular weight of 419.61 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol is sourced from PubChem (CID 164938741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).