[fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C18H23FN2O3P2 — CID 59730686

IUPAC[fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)OP(F)P)cc21
InChIInChI=1S/C18H23FN2O3P2/c1-2-3-4-5-6-17(22)21-10-9-12-13-11-15(18(23)24-26(19)25)20-14(13)7-8-16(12)21/h7-8,11,20H,2-6,9-10,25H2,1H3
InChIKeyIHUKJYLXYIHPAA-UHFFFAOYSA-N
MW396.34 g/mol
LogP5.26
Rot. Bonds7

About [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

[fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 59730686) has the molecular formula C18H23FN2O3P2 and a molecular weight of 396.34 g/mol. Its IUPAC name is [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name[fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID59730686
Molecular FormulaC18H23FN2O3P2
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name[fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)OP(F)P)cc21
InChIInChI=1S/C18H23FN2O3P2/c1-2-3-4-5-6-17(22)21-10-9-12-13-11-15(18(23)24-26(19)25)20-14(13)7-8-16(12)21/h7-8,11,20H,2-6,9-10,25H2,1H3
InChIKeyIHUKJYLXYIHPAA-UHFFFAOYSA-N
XLogP5.26
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 59730686) is [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is CCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)OP(F)P)cc21.
What is the InChIKey of [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is IHUKJYLXYIHPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3P2/c1-2-3-4-5-6-17(22)21-10-9-12-13-11-15(18(23)24-26(19)25)20-14(13)7-8-16(12)21/h7-8,11,20H,2-6,9-10,25H2,1H3.
What are the key properties of [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
[fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 396.34 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(phosphanyl)phosphanyl] 6-heptanoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 59730686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).