tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate

C25H41NO10P2 — CID 135171692

IUPACtert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate
SMILESCCOP(=O)(COc1cc2c(cc1P(=O)(OCC)OCC)c(C(C)O)cn2CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C25H41NO10P2/c1-9-32-37(29,33-10-2)17-31-22-14-21-19(13-23(22)38(30,34-11-3)35-12-4)20(18(5)27)15-26(21)16-24(28)36-25(6,7)8/h13-15,18,27H,9-12,16-17H2,1-8H3
InChIKeyNMBHGGSARFQXEF-UHFFFAOYSA-N
MW577.55 g/mol
LogP5.53
Rot. Bonds15

About tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate

tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate (PubChem CID 135171692) has the molecular formula C25H41NO10P2 and a molecular weight of 577.55 g/mol. Its IUPAC name is tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate
PubChem CID135171692
Molecular FormulaC25H41NO10P2
Molecular Weight577.55 g/mol
Exact Mass577.22
IUPAC Nametert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate
SMILESCCOP(=O)(COc1cc2c(cc1P(=O)(OCC)OCC)c(C(C)O)cn2CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C25H41NO10P2/c1-9-32-37(29,33-10-2)17-31-22-14-21-19(13-23(22)38(30,34-11-3)35-12-4)20(18(5)27)15-26(21)16-24(28)36-25(6,7)8/h13-15,18,27H,9-12,16-17H2,1-8H3
InChIKeyNMBHGGSARFQXEF-UHFFFAOYSA-N
XLogP5.53
TPSA131.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate
CID 135172043
1-[4-(diethoxyphosphorylmethoxy)phenyl]ethanol
CID 59810700
2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
CID 144912500
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
CID 140882311
6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole
CID 142649801
3-(1-hydroxyethyl)-1-propylindole-5-carboxylic acid
CID 83945010
tert-butyl N-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]carbamate
CID 86752191
tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate
CID 121245841
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
tert-butyl 2-(7-chloro-3-iodo-4-oxo-1,5-naphthyridin-1-yl)acetate
CID 171098978
2-(5,6-diethoxy-3-propylindol-1-yl)acetic acid
CID 83944711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate (CID 135171692) is tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate is CCOP(=O)(COc1cc2c(cc1P(=O)(OCC)OCC)c(C(C)O)cn2CC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate?
The InChIKey is NMBHGGSARFQXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO10P2/c1-9-32-37(29,33-10-2)17-31-22-14-21-19(13-23(22)38(30,34-11-3)35-12-4)20(18(5)27)15-26(21)16-24(28)36-25(6,7)8/h13-15,18,27H,9-12,16-17H2,1-8H3.
What are the key properties of tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate?
tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate has a molecular weight of 577.55 g/mol, XLogP of 5.53, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate is sourced from PubChem (CID 135171692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).