2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

C31H45N3O2 — CID 134343693

About 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 134343693) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 134343693
• Molecular Formula: C31H45N3O2
• Molecular Weight: 491.72 g/mol
• Exact Mass: 491.35
• IUPAC Name: 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
• SMILES: C=C/C=C(\C=C(\OC)[C@H](C)CC)c1[nH]c2ccc(C3CCN(C(=O)CN(C)C)CC3)cc2c1C(C)C
• InChI: InChI=1S/C31H45N3O2/c1-9-11-25(19-28(36-8)22(5)10-2)31-30(21(3)4)26-18-24(12-13-27(26)32-31)23-14-16-34(17-15-23)29(35)20-33(6)7/h9,11-13,18-19,21-23,32H,1,10,14-17,20H2,2-8H3/b25-11+,28-19+/t22-/m1/s1
• InChIKey: FKCQQHCDTAGMQY-ONAWYZOHSA-N
• XLogP: 6.70
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.72
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 134343693) is 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is C=C/C=C(\C=C(\OC)[C@H](C)CC)c1[nH]c2ccc(C3CCN(C(=O)CN(C)C)CC3)cc2c1C(C)C.

What is the InChIKey of 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

The InChIKey is FKCQQHCDTAGMQY-ONAWYZOHSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-9-11-25(19-28(36-8)22(5)10-2)31-30(21(3)4)26-18-24(12-13-27(26)32-31)23-14-16-34(17-15-23)29(35)20-33(6)7/h9,11-13,18-19,21-23,32H,1,10,14-17,20H2,2-8H3/b25-11+,28-19+/t22-/m1/s1.

What are the key properties of 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 491.72 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134343693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).