3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole

C18H26NO3P — CID 102576513

IUPAC3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole
SMILESCOP(=O)(OC)C(c1c(C)[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C18H26NO3P/c1-13-17(15-11-7-8-12-16(15)19-13)18(23(20,21-2)22-3)14-9-5-4-6-10-14/h7-8,11-12,14,18-19H,4-6,9-10H2,1-3H3
InChIKeyIQYPGSHVDIQINW-UHFFFAOYSA-N
MW335.38 g/mol
LogP5.58
Rot. Bonds5

About 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole

3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole (PubChem CID 102576513) has the molecular formula C18H26NO3P and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole
PubChem CID102576513
Molecular FormulaC18H26NO3P
Molecular Weight335.38 g/mol
Exact Mass335.17
IUPAC Name3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole
SMILESCOP(=O)(OC)C(c1c(C)[nH]c2ccccc12)C1CCCCC1
InChIInChI=1S/C18H26NO3P/c1-13-17(15-11-7-8-12-16(15)19-13)18(23(20,21-2)22-3)14-9-5-4-6-10-14/h7-8,11-12,14,18-19H,4-6,9-10H2,1-3H3
InChIKeyIQYPGSHVDIQINW-UHFFFAOYSA-N
XLogP5.58
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.38
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole (CID 102576513) is 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole is COP(=O)(OC)C(c1c(C)[nH]c2ccccc12)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole?
The InChIKey is IQYPGSHVDIQINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO3P/c1-13-17(15-11-7-8-12-16(15)19-13)18(23(20,21-2)22-3)14-9-5-4-6-10-14/h7-8,11-12,14,18-19H,4-6,9-10H2,1-3H3.
What are the key properties of 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole?
3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole has a molecular weight of 335.38 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(dimethoxyphosphoryl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 102576513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).