methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate

C20H32N3O5P — CID 168931284

IUPACmethyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NP(=O)(OC)n1cc(CCN(C)C)c2ccc(OC)cc21)C(C)C
InChIInChI=1S/C20H32N3O5P/c1-14(2)19(20(24)27-6)21-29(25,28-7)23-13-15(10-11-22(3)4)17-9-8-16(26-5)12-18(17)23/h8-9,12-14,19H,10-11H2,1-7H3,(H,21,25)
InChIKeyZAYOCBJUXHPABG-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.14
Rot. Bonds10

About methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate

methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 168931284) has the molecular formula C20H32N3O5P and a molecular weight of 425.47 g/mol. Its IUPAC name is methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate
PubChem CID168931284
Molecular FormulaC20H32N3O5P
Molecular Weight425.47 g/mol
Exact Mass425.21
IUPAC Namemethyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NP(=O)(OC)n1cc(CCN(C)C)c2ccc(OC)cc21)C(C)C
InChIInChI=1S/C20H32N3O5P/c1-14(2)19(20(24)27-6)21-29(25,28-7)23-13-15(10-11-22(3)4)17-9-8-16(26-5)12-18(17)23/h8-9,12-14,19H,10-11H2,1-7H3,(H,21,25)
InChIKeyZAYOCBJUXHPABG-UHFFFAOYSA-N
XLogP3.14
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate with MolForge

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Related Compounds

2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931011
2-amino-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-3-methylbutan-1-one
CID 166467388
[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl diethyl phosphate
CID 168931152
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 168930906
3-[2-(dimethylamino)ethyl]-6-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-1-carboxamide
CID 168930901
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate
CID 168931246
[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 168837266
thietane-3-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate (CID 168931284) is methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate is COC(=O)C(NP(=O)(OC)n1cc(CCN(C)C)c2ccc(OC)cc21)C(C)C.
What is the InChIKey of methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate?
The InChIKey is ZAYOCBJUXHPABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N3O5P/c1-14(2)19(20(24)27-6)21-29(25,28-7)23-13-15(10-11-22(3)4)17-9-8-16(26-5)12-18(17)23/h8-9,12-14,19H,10-11H2,1-7H3,(H,21,25).
What are the key properties of methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate?
methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 425.47 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-methoxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 168931284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).