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

C25H35FN4O3 — CID 134563451

IUPAC[5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid
SMILESCC(C)C1CCC(N2CCC(n3c(CNC(=O)O)c(C=NO)c4cc(F)ccc43)CC2)CC1
InChIInChI=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(14-28-33)24(30)15-27-25(31)32/h5,8,13-14,16-17,19-20,27,33H,3-4,6-7,9-12,15H2,1-2H3,(H,31,32)
InChIKeyQWBWKFWLZWBPKT-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.21
Rot. Bonds6

About [5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid

[5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid (PubChem CID 134563451) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is [5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid
PubChem CID134563451
Molecular FormulaC25H35FN4O3
Molecular Weight458.58 g/mol
Exact Mass458.27
IUPAC Name[5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid
SMILESCC(C)C1CCC(N2CCC(n3c(CNC(=O)O)c(C=NO)c4cc(F)ccc43)CC2)CC1
InChIInChI=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(14-28-33)24(30)15-27-25(31)32/h5,8,13-14,16-17,19-20,27,33H,3-4,6-7,9-12,15H2,1-2H3,(H,31,32)
InChIKeyQWBWKFWLZWBPKT-UHFFFAOYSA-N
XLogP5.21
TPSA90.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid?
The IUPAC name of [5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid (CID 134563451) is [5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid?
The canonical SMILES for [5-fluoro-3-(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=NO)c4cc(F)ccc43)CC2)CC1.
What is the InChIKey of [5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid?
The InChIKey is QWBWKFWLZWBPKT-UHFFFAOYSA-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(14-28-33)24(30)15-27-25(31)32/h5,8,13-14,16-17,19-20,27,33H,3-4,6-7,9-12,15H2,1-2H3,(H,31,32).
What are the key properties of [5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid?
[5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid has a molecular weight of 458.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-(hydroxyiminomethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methylcarbamic acid is sourced from PubChem (CID 134563451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).