[fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C28H27ClFN5O3P2 — CID 59882415

IUPAC[fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]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/c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C28H27ClFN5O3P2/c1-3-34(19-7-5-18(6-8-19)32-33-24-9-4-17(2)14-22(24)29)16-27(36)35-13-12-20-21-15-25(28(37)38-40(30)39)31-23(21)10-11-26(20)35/h4-11,14-15,31H,3,12-13,16,39H2,1-2H3/b33-32+
InChIKeyZAXSVKZYCCWVQW-ULIFNZDWSA-N
MW597.96 g/mol
LogP8.19
Rot. Bonds8

About [fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

[fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 59882415) has the molecular formula C28H27ClFN5O3P2 and a molecular weight of 597.96 g/mol. Its IUPAC name is [fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name[fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID59882415
Molecular FormulaC28H27ClFN5O3P2
Molecular Weight597.96 g/mol
Exact Mass597.13
IUPAC Name[fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]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/c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C28H27ClFN5O3P2/c1-3-34(19-7-5-18(6-8-19)32-33-24-9-4-17(2)14-22(24)29)16-27(36)35-13-12-20-21-15-25(28(37)38-40(30)39)31-23(21)10-11-26(20)35/h4-11,14-15,31H,3,12-13,16,39H2,1-2H3/b33-32+
InChIKeyZAXSVKZYCCWVQW-ULIFNZDWSA-N
XLogP8.19
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.96
LogP ≤ 58.19
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-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of [fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 59882415) is [fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for [fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for [fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]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/c2ccc(C)cc2Cl)cc1.
What is the InChIKey of [fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is ZAXSVKZYCCWVQW-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H27ClFN5O3P2/c1-3-34(19-7-5-18(6-8-19)32-33-24-9-4-17(2)14-22(24)29)16-27(36)35-13-12-20-21-15-25(28(37)38-40(30)39)31-23(21)10-11-26(20)35/h4-11,14-15,31H,3,12-13,16,39H2,1-2H3/b33-32+.
What are the key properties of [fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
[fluoro(phosphanyl)phosphanyl] 6-[2-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 597.96 g/mol, XLogP of 8.19, 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-[4-[(2-chloro-4-methylphenyl)diazenyl]-N-ethylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 59882415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).