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

C25H36N4O3 — CID 134563416

IUPAC[3-[(Z)-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=N\O)c4ccccc43)CC2)CC1
InChIInChI=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-
InChIKeyJCYCNTQGKDAYHR-DICXZTSXSA-N
MW440.59 g/mol
LogP5.07
Rot. Bonds6

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 CID134563416
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name[3-[(Z)-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=N\O)c4ccccc43)CC2)CC1
InChIInChI=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-
InChIKeyJCYCNTQGKDAYHR-DICXZTSXSA-N
XLogP5.07
TPSA90.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.07
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 [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).