[fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C27H26FN5O3P2 — CID 59882408

IUPAC[fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCCN(CC(=O)N1CCc2c1ccc1[nH]c(C(=O)OP(F)P)cc21)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H26FN5O3P2/c1-2-32(20-10-8-19(9-11-20)31-30-18-6-4-3-5-7-18)17-26(34)33-15-14-21-22-16-24(27(35)36-38(28)37)29-23(22)12-13-25(21)33/h3-13,16,29H,2,14-15,17,37H2,1H3/b31-30+
InChIKeyCEPJVFZQLSFOQN-NVQSTNCTSA-N
MW549.48 g/mol
LogP7.23
Rot. Bonds8

About [fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

[fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 59882408) has the molecular formula C27H26FN5O3P2 and a molecular weight of 549.48 g/mol. Its IUPAC name is [fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name[fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID59882408
Molecular FormulaC27H26FN5O3P2
Molecular Weight549.48 g/mol
Exact Mass549.15
IUPAC Name[fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCCN(CC(=O)N1CCc2c1ccc1[nH]c(C(=O)OP(F)P)cc21)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H26FN5O3P2/c1-2-32(20-10-8-19(9-11-20)31-30-18-6-4-3-5-7-18)17-26(34)33-15-14-21-22-16-24(27(35)36-38(28)37)29-23(22)12-13-25(21)33/h3-13,16,29H,2,14-15,17,37H2,1H3/b31-30+
InChIKeyCEPJVFZQLSFOQN-NVQSTNCTSA-N
XLogP7.23
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of [fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 59882408) is [fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for [fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for [fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is CCN(CC(=O)N1CCc2c1ccc1[nH]c(C(=O)OP(F)P)cc21)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is CEPJVFZQLSFOQN-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H26FN5O3P2/c1-2-32(20-10-8-19(9-11-20)31-30-18-6-4-3-5-7-18)17-26(34)33-15-14-21-22-16-24(27(35)36-38(28)37)29-23(22)12-13-25(21)33/h3-13,16,29H,2,14-15,17,37H2,1H3/b31-30+.
What are the key properties of [fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
[fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 549.48 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(phosphanyl)phosphanyl] 6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 59882408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).