2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate

C30H45N3O3 — CID 134578307

About 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate

2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 134578307) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate
• PubChem CID: 134578307
• Molecular Formula: C30H45N3O3
• Molecular Weight: 495.71 g/mol
• Exact Mass: 495.35
• IUPAC Name: 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate
• SMILES: CC(C)C1CCC(N2CCC(n3c(CCOC(=O)C(C)(C)C)c(/C=N/O)c4ccccc43)CC2)CC1
• InChI: InChI=1S/C30H45N3O3/c1-21(2)22-10-12-23(13-11-22)32-17-14-24(15-18-32)33-27-9-7-6-8-25(27)26(20-31-35)28(33)16-19-36-29(34)30(3,4)5/h6-9,20-24,35H,10-19H2,1-5H3/b31-20+
• InChIKey: RQFMYTYPEBMRFS-AJBULDERSA-N
• XLogP: 6.43
• TPSA: 67.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate (CID 134578307) is 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate is CC(C)C1CCC(N2CCC(n3c(CCOC(=O)C(C)(C)C)c(/C=N/O)c4ccccc43)CC2)CC1.

What is the InChIKey of 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate?

The InChIKey is RQFMYTYPEBMRFS-AJBULDERSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-21(2)22-10-12-23(13-11-22)32-17-14-24(15-18-32)33-27-9-7-6-8-25(27)26(20-31-35)28(33)16-19-36-29(34)30(3,4)5/h6-9,20-24,35H,10-19H2,1-5H3/b31-20+.

What are the key properties of 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate?

2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 495.71 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134578307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).