[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
SMILESCOC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCN(CC(=O)N4CCC5=C4C=CC6=C5C=C(N6)C(=O)OP(F)P)C7=CC=C(C=C7)N=NC8=C(C=C(C=C8)[N+](=O)[O-])Cl
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
InChIKeyUOHDLGOOMIVNJM-UHFFFAOYSA-N
MW933.30 g/mol
LogP10.60
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 933.30 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 Weight933.30 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
SMILESCOC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCN(CC(=O)N4CCC5=C4C=CC6=C5C=C(N6)C(=O)OP(F)P)C7=CC=C(C=C7)N=NC8=C(C=C(C=C8)[N+](=O)[O-])Cl
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
InChIKeyUOHDLGOOMIVNJM-UHFFFAOYSA-N
XLogP10.60
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity1590

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.30
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCN(CC(=O)N4CCC5=C4C=CC6=C5C=C(N6)C(=O)OP(F)P)C7=CC=C(C=C7)N=NC8=C(C=C(C=C8)[N+](=O)[O-])Cl.
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-UHFFFAOYSA-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.
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 933.30 g/mol, XLogP of 10.60, 16 rotatable bonds, 1 hydrogen bond donors, and 12 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).