tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate

C17H22NO5P — CID 167620591

IUPACtert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate
SMILESCCOP(C)(=O)C(=O)c1ccc2[nH]c(C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C17H22NO5P/c1-6-22-24(5,21)16(20)11-7-8-13-12(9-11)10-14(18-13)15(19)23-17(2,3)4/h7-10,18H,6H2,1-5H3
InChIKeyFHEKYWCKDPGFPW-UHFFFAOYSA-N
MW351.34 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate

tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate (PubChem CID 167620591) has the molecular formula C17H22NO5P and a molecular weight of 351.34 g/mol. Its IUPAC name is tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate
PubChem CID167620591
Molecular FormulaC17H22NO5P
Molecular Weight351.34 g/mol
Exact Mass351.12
IUPAC Nametert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate
SMILESCCOP(C)(=O)C(=O)c1ccc2[nH]c(C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C17H22NO5P/c1-6-22-24(5,21)16(20)11-7-8-13-12(9-11)10-14(18-13)15(19)23-17(2,3)4/h7-10,18H,6H2,1-5H3
InChIKeyFHEKYWCKDPGFPW-UHFFFAOYSA-N
XLogP4.21
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
CID 68719600
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid
CID 155170345
2-[(2-butan-2-yloxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indole-5-carboxylic acid
CID 70302632
ethyl 5-[[(2R)-1-methoxypropan-2-yl]carbamoyl]-1H-indole-2-carboxylate
CID 35439173
benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate
CID 155701289
5-propan-2-yloxycarbonyl-1H-indole-2-carboxylic acid
CID 68855698
2-prop-1-en-2-yl-1H-indole-5-carboxylic acid
CID 166785010
ethyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indole-5-carboxylate
CID 132942639
ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate
CID 10574660
ethyl 5-[methyl(phenyl)carbamoyl]-1H-indole-2-carboxylate
CID 31853659
tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate
CID 169170830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate (CID 167620591) is tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate is CCOP(C)(=O)C(=O)c1ccc2[nH]c(C(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate?
The InChIKey is FHEKYWCKDPGFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO5P/c1-6-22-24(5,21)16(20)11-7-8-13-12(9-11)10-14(18-13)15(19)23-17(2,3)4/h7-10,18H,6H2,1-5H3.
What are the key properties of tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate?
tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate has a molecular weight of 351.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate is sourced from PubChem (CID 167620591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).