3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol

C37H47N3O — CID 166144448

About 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol

3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol (PubChem CID 166144448) has the molecular formula C37H47N3O and a molecular weight of 549.80 g/mol. Its IUPAC name is 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol.

Molecular Properties

• Compound Name: 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol
• PubChem CID: 166144448
• Molecular Formula: C37H47N3O
• Molecular Weight: 549.80 g/mol
• Exact Mass: 549.37
• IUPAC Name: 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol
• SMILES: C=CCCC(C)(C)Cc1c(-c2cccnc2C(N)CC)n(CC)c2ccc(-c3cc(O)cc(CC(C)C=C)c3)cc12
• InChI: InChI=1S/C37H47N3O/c1-8-12-17-37(6,7)24-32-31-23-27(28-20-26(19-25(5)9-2)21-29(41)22-28)15-16-34(31)40(11-4)36(32)30-14-13-18-39-35(30)33(38)10-3/h8-9,13-16,18,20-23,25,33,41H,1-2,10-12,17,19,24,38H2,3-7H3
• InChIKey: CKLJARQTGAUTHK-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 64.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol?

The IUPAC name of 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol (CID 166144448) is 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol.

What is the SMILES notation for 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol?

The canonical SMILES for 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol is C=CCCC(C)(C)Cc1c(-c2cccnc2C(N)CC)n(CC)c2ccc(-c3cc(O)cc(CC(C)C=C)c3)cc12.

What is the InChIKey of 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol?

The InChIKey is CKLJARQTGAUTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O/c1-8-12-17-37(6,7)24-32-31-23-27(28-20-26(19-25(5)9-2)21-29(41)22-28)15-16-34(31)40(11-4)36(32)30-14-13-18-39-35(30)33(38)10-3/h8-9,13-16,18,20-23,25,33,41H,1-2,10-12,17,19,24,38H2,3-7H3.

What are the key properties of 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol?

3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol has a molecular weight of 549.80 g/mol, XLogP of 9.41, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol is sourced from PubChem (CID 166144448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).