[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid

C25H36N4O3 — CID 134563416

About [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid

[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid (PubChem CID 134563416) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid
• PubChem CID: 134563416
• Molecular Formula: C25H36N4O3
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.28
• IUPAC Name: [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid
• SMILES: CC(C)C1CCC(N2CCC(n3c(CNC(=O)O)c(/C=N\O)c4ccccc43)CC2)CC1
• InChI: InChI=1S/C25H36N4O3/c1-17(2)18-7-9-19(10-8-18)28-13-11-20(12-14-28)29-23-6-4-3-5-21(23)22(15-27-32)24(29)16-26-25(30)31/h3-6,15,17-20,26,32H,7-14,16H2,1-2H3,(H,30,31)/b27-15-
• InChIKey: JCYCNTQGKDAYHR-DICXZTSXSA-N
• XLogP: 5.07
• TPSA: 90.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid?

The IUPAC name of [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid (CID 134563416) is [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid.

What is the SMILES notation for [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid?

The canonical SMILES for [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid is CC(C)C1CCC(N2CCC(n3c(CNC(=O)O)c(/C=N\O)c4ccccc43)CC2)CC1.

What is the InChIKey of [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid?

The InChIKey is JCYCNTQGKDAYHR-DICXZTSXSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-17(2)18-7-9-19(10-8-18)28-13-11-20(12-14-28)29-23-6-4-3-5-21(23)22(15-27-32)24(29)16-26-25(30)31/h3-6,15,17-20,26,32H,7-14,16H2,1-2H3,(H,30,31)/b27-15-.

What are the key properties of [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid?

[3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid has a molecular weight of 440.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid is sourced from PubChem (CID 134563416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).