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

C25H36N3O8P — CID 135172043

IUPACtert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate
SMILESCCOP(=O)(COc1cc2c(cc1NC(=O)NC1CC1)c(C(C)=O)cn2CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C25H36N3O8P/c1-7-34-37(32,35-8-2)15-33-22-12-21-18(11-20(22)27-24(31)26-17-9-10-17)19(16(3)29)13-28(21)14-23(30)36-25(4,5)6/h11-13,17H,7-10,14-15H2,1-6H3,(H2,26,27,31)
InChIKeyPPOYGLSMSAYKHA-UHFFFAOYSA-N
MW537.55 g/mol
LogP5.07
Rot. Bonds12

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

tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate (PubChem CID 135172043) has the molecular formula C25H36N3O8P and a molecular weight of 537.55 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate
PubChem CID135172043
Molecular FormulaC25H36N3O8P
Molecular Weight537.55 g/mol
Exact Mass537.22
IUPAC Nametert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate
SMILESCCOP(=O)(COc1cc2c(cc1NC(=O)NC1CC1)c(C(C)=O)cn2CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C25H36N3O8P/c1-7-34-37(32,35-8-2)15-33-22-12-21-18(11-20(22)27-24(31)26-17-9-10-17)19(16(3)29)13-28(21)14-23(30)36-25(4,5)6/h11-13,17H,7-10,14-15H2,1-6H3,(H2,26,27,31)
InChIKeyPPOYGLSMSAYKHA-UHFFFAOYSA-N
XLogP5.07
TPSA134.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-phenylmethoxyindol-1-yl]acetate
CID 135172040
tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate
CID 135172033
tert-butyl 2-[5-diethoxyphosphoryl-6-(diethoxyphosphorylmethoxy)-3-(1-hydroxyethyl)indol-1-yl]acetate
CID 135171692
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate
CID 118323541
(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-pyrimidin-5-ylindol-1-yl]acetyl]-4-(difluoromethylidene)-N-pyridin-2-ylpyrrolidine-2-carboxamide
CID 135171595
2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate
CID 135171850
1-cyclopropyl-3-[4-ethoxy-2-(trifluoromethyl)phenyl]urea
CID 47420595
1-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(4-hydroxycyclohexyl)urea
CID 95155893
4-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079533
tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate
CID 165377795
tert-butyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]acetate
CID 161289804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate (CID 135172043) is tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate is CCOP(=O)(COc1cc2c(cc1NC(=O)NC1CC1)c(C(C)=O)cn2CC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate?
The InChIKey is PPOYGLSMSAYKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N3O8P/c1-7-34-37(32,35-8-2)15-33-22-12-21-18(11-20(22)27-24(31)26-17-9-10-17)19(16(3)29)13-28(21)14-23(30)36-25(4,5)6/h11-13,17H,7-10,14-15H2,1-6H3,(H2,26,27,31).
What are the key properties of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate has a molecular weight of 537.55 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate is sourced from PubChem (CID 135172043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).