[(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone

C39H43FN4O — CID 102362184

IUPAC[(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone
SMILESCC(C)c1cc(C(C)C)c(C(=O)N2CC[C@]3(/N=N/c4ccc(F)cc4)c4ccccc4N(Cc4ccccc4)[C@H]23)c(C(C)C)c1
InChIInChI=1S/C39H43FN4O/c1-25(2)29-22-32(26(3)4)36(33(23-29)27(5)6)37(45)43-21-20-39(42-41-31-18-16-30(40)17-19-31)34-14-10-11-15-35(34)44(38(39)43)24-28-12-8-7-9-13-28/h7-19,22-23,25-27,38H,20-21,24H2,1-6H3/b42-41+/t38-,39-/m0/s1
InChIKeyDDWAFNQRWNKTIU-BJDZJSLRSA-N
MW602.80 g/mol
LogP10.07
Rot. Bonds8

About [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone

[(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone (PubChem CID 102362184) has the molecular formula C39H43FN4O and a molecular weight of 602.80 g/mol. Its IUPAC name is [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone
PubChem CID102362184
Molecular FormulaC39H43FN4O
Molecular Weight602.80 g/mol
Exact Mass602.34
IUPAC Name[(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone
SMILESCC(C)c1cc(C(C)C)c(C(=O)N2CC[C@]3(/N=N/c4ccc(F)cc4)c4ccccc4N(Cc4ccccc4)[C@H]23)c(C(C)C)c1
InChIInChI=1S/C39H43FN4O/c1-25(2)29-22-32(26(3)4)36(33(23-29)27(5)6)37(45)43-21-20-39(42-41-31-18-16-30(40)17-19-31)34-14-10-11-15-35(34)44(38(39)43)24-28-12-8-7-9-13-28/h7-19,22-23,25-27,38H,20-21,24H2,1-6H3/b42-41+/t38-,39-/m0/s1
InChIKeyDDWAFNQRWNKTIU-BJDZJSLRSA-N
XLogP10.07
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone?
The IUPAC name of [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone (CID 102362184) is [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone?
The canonical SMILES for [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone is CC(C)c1cc(C(C)C)c(C(=O)N2CC[C@]3(/N=N/c4ccc(F)cc4)c4ccccc4N(Cc4ccccc4)[C@H]23)c(C(C)C)c1.
What is the InChIKey of [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone?
The InChIKey is DDWAFNQRWNKTIU-BJDZJSLRSA-N. The full InChI is InChI=1S/C39H43FN4O/c1-25(2)29-22-32(26(3)4)36(33(23-29)27(5)6)37(45)43-21-20-39(42-41-31-18-16-30(40)17-19-31)34-14-10-11-15-35(34)44(38(39)43)24-28-12-8-7-9-13-28/h7-19,22-23,25-27,38H,20-21,24H2,1-6H3/b42-41+/t38-,39-/m0/s1.
What are the key properties of [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone?
[(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone has a molecular weight of 602.80 g/mol, XLogP of 10.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-4-benzyl-8b-[(4-fluorophenyl)diazenyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone is sourced from PubChem (CID 102362184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).