[5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate

C25H35FN4O3 — CID 139547536

About [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate

[5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate (PubChem CID 139547536) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate.

Molecular Properties

• Compound Name: [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate
• PubChem CID: 139547536
• Molecular Formula: C25H35FN4O3
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.27
• IUPAC Name: [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate
• SMILES: CC(C)C1CCC(N2CCC(n3c(COC(N)=O)c(/C=N\O)c4cc(F)ccc43)CC2)CC1
• InChI: InChI=1S/C25H35FN4O3/c1-16(2)17-3-6-19(7-4-17)29-11-9-20(10-12-29)30-23-8-5-18(26)13-21(23)22(14-28-32)24(30)15-33-25(27)31/h5,8,13-14,16-17,19-20,32H,3-4,6-7,9-12,15H2,1-2H3,(H2,27,31)/b28-14-
• InChIKey: MSCXGUSZGMWWPD-MUXKCCDJSA-N
• XLogP: 5.04
• TPSA: 93.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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 [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate?

The IUPAC name of [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate (CID 139547536) is [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate.

What is the SMILES notation for [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate?

The canonical SMILES for [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate is CC(C)C1CCC(N2CCC(n3c(COC(N)=O)c(/C=N\O)c4cc(F)ccc43)CC2)CC1.

What is the InChIKey of [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate?

The InChIKey is MSCXGUSZGMWWPD-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H35FN4O3/c1-16(2)17-3-6-19(7-4-17)29-11-9-20(10-12-29)30-23-8-5-18(26)13-21(23)22(14-28-32)24(30)15-33-25(27)31/h5,8,13-14,16-17,19-20,32H,3-4,6-7,9-12,15H2,1-2H3,(H2,27,31)/b28-14-.

What are the key properties of [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate?

[5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate has a molecular weight of 458.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-3-[(Z)-hydroxyiminomethyl]-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate is sourced from PubChem (CID 139547536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).