cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate

C30H45N2O11P — CID 168930996

IUPACcyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate
SMILESCOc1ccc2c(CCN(C)C)cn(COP(=O)(OCOC(=O)OC3CCCCC3)OCOC(=O)OC3CCCCC3)c2c1
InChIInChI=1S/C30H45N2O11P/c1-31(2)17-16-23-19-32(28-18-26(36-3)14-15-27(23)28)20-39-44(35,40-21-37-29(33)42-24-10-6-4-7-11-24)41-22-38-30(34)43-25-12-8-5-9-13-25/h14-15,18-19,24-25H,4-13,16-17,20-22H2,1-3H3
InChIKeyABGIQZZHJSJEOW-UHFFFAOYSA-N
MW640.67 g/mol
LogP6.76
Rot. Bonds15

About cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate

cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate (PubChem CID 168930996) has the molecular formula C30H45N2O11P and a molecular weight of 640.67 g/mol. Its IUPAC name is cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate.

Molecular Properties

Compound Namecyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate
PubChem CID168930996
Molecular FormulaC30H45N2O11P
Molecular Weight640.67 g/mol
Exact Mass640.28
IUPAC Namecyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate
SMILESCOc1ccc2c(CCN(C)C)cn(COP(=O)(OCOC(=O)OC3CCCCC3)OCOC(=O)OC3CCCCC3)c2c1
InChIInChI=1S/C30H45N2O11P/c1-31(2)17-16-23-19-32(28-18-26(36-3)14-15-27(23)28)20-39-44(35,40-21-37-29(33)42-24-10-6-4-7-11-24)41-22-38-30(34)43-25-12-8-5-9-13-25/h14-15,18-19,24-25H,4-13,16-17,20-22H2,1-3H3
InChIKeyABGIQZZHJSJEOW-UHFFFAOYSA-N
XLogP6.76
TPSA133.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate with MolForge

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Related Compounds

[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl diethyl phosphate
CID 168931152
[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 168837266
ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate
CID 168931246
thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930954
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930953
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-(phenoxycarbonyloxymethoxy)phosphoryl]oxymethyl phenyl carbonate
CID 167307231
thian-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
CID 166467685
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate
CID 166467368
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845
2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 168931025

Frequently Asked Questions

What is the IUPAC name of cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate?
The IUPAC name of cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate (CID 168930996) is cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate.
What is the SMILES notation for cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate?
The canonical SMILES for cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate is COc1ccc2c(CCN(C)C)cn(COP(=O)(OCOC(=O)OC3CCCCC3)OCOC(=O)OC3CCCCC3)c2c1.
What is the InChIKey of cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate?
The InChIKey is ABGIQZZHJSJEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N2O11P/c1-31(2)17-16-23-19-32(28-18-26(36-3)14-15-27(23)28)20-39-44(35,40-21-37-29(33)42-24-10-6-4-7-11-24)41-22-38-30(34)43-25-12-8-5-9-13-25/h14-15,18-19,24-25H,4-13,16-17,20-22H2,1-3H3.
What are the key properties of cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate?
cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate has a molecular weight of 640.67 g/mol, XLogP of 6.76, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate is sourced from PubChem (CID 168930996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).