[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C47H40ClFN6O8P2 — CID 20605778

IUPAC[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)OP(F)P)cc32)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H40ClFN6O8P2/c1-60-36-17-8-31(9-18-36)47(30-6-4-3-5-7-30,32-10-19-37(61-2)20-11-32)62-29-53(34-14-12-33(13-15-34)51-52-42-21-16-35(55(58)59)26-40(42)48)28-45(56)54-25-24-38-39-27-43(46(57)63-65(49)64)50-41(39)22-23-44(38)54/h3-23,26-27,50H,24-25,28-29,64H2,1-2H3/b52-51+
InChIKeyUOHDLGOOMIVNJM-WYYOLBRMSA-N
MW933.27 g/mol
LogP11.75
Rot. Bonds16

About [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 20605778) has the molecular formula C47H40ClFN6O8P2 and a molecular weight of 933.27 g/mol. Its IUPAC name is [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID20605778
Molecular FormulaC47H40ClFN6O8P2
Molecular Weight933.27 g/mol
Exact Mass932.21
IUPAC Name[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)OP(F)P)cc32)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H40ClFN6O8P2/c1-60-36-17-8-31(9-18-36)47(30-6-4-3-5-7-30,32-10-19-37(61-2)20-11-32)62-29-53(34-14-12-33(13-15-34)51-52-42-21-16-35(55(58)59)26-40(42)48)28-45(56)54-25-24-38-39-27-43(46(57)63-65(49)64)50-41(39)22-23-44(38)54/h3-23,26-27,50H,24-25,28-29,64H2,1-2H3/b52-51+
InChIKeyUOHDLGOOMIVNJM-WYYOLBRMSA-N
XLogP11.75
TPSA161.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.27
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 20605778) is [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)OP(F)P)cc32)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is UOHDLGOOMIVNJM-WYYOLBRMSA-N. The full InChI is InChI=1S/C47H40ClFN6O8P2/c1-60-36-17-8-31(9-18-36)47(30-6-4-3-5-7-30,32-10-19-37(61-2)20-11-32)62-29-53(34-14-12-33(13-15-34)51-52-42-21-16-35(55(58)59)26-40(42)48)28-45(56)54-25-24-38-39-27-43(46(57)63-65(49)64)50-41(39)22-23-44(38)54/h3-23,26-27,50H,24-25,28-29,64H2,1-2H3/b52-51+.
What are the key properties of [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
[fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 933.27 g/mol, XLogP of 11.75, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(phosphanyl)phosphanyl] 6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 20605778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).