[(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone

C39H43FN4O — CID 102362182

IUPAC[(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-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/c4ccccc4)c4cc(F)ccc4N(Cc4ccccc4)[C@H]23)c(C(C)C)c1
InChIInChI=1S/C39H43FN4O/c1-25(2)29-21-32(26(3)4)36(33(22-29)27(5)6)37(45)43-20-19-39(42-41-31-15-11-8-12-16-31)34-23-30(40)17-18-35(34)44(38(39)43)24-28-13-9-7-10-14-28/h7-18,21-23,25-27,38H,19-20,24H2,1-6H3/b42-41+/t38-,39-/m0/s1
InChIKeyZMHDDWASVFUQNM-BJDZJSLRSA-N
MW602.80 g/mol
LogP10.07
Rot. Bonds8

About [(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone

[(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone (PubChem CID 102362182) has the molecular formula C39H43FN4O and a molecular weight of 602.80 g/mol. Its IUPAC name is [(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-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-7-fluoro-8b-phenyldiazenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone
PubChem CID102362182
Molecular FormulaC39H43FN4O
Molecular Weight602.80 g/mol
Exact Mass602.34
IUPAC Name[(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-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/c4ccccc4)c4cc(F)ccc4N(Cc4ccccc4)[C@H]23)c(C(C)C)c1
InChIInChI=1S/C39H43FN4O/c1-25(2)29-21-32(26(3)4)36(33(22-29)27(5)6)37(45)43-20-19-39(42-41-31-15-11-8-12-16-31)34-23-30(40)17-18-35(34)44(38(39)43)24-28-13-9-7-10-14-28/h7-18,21-23,25-27,38H,19-20,24H2,1-6H3/b42-41+/t38-,39-/m0/s1
InChIKeyZMHDDWASVFUQNM-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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Related Compounds

[(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
(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone
CID 132508524
[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone
CID 156600221
4-benzyl-3-methyl-8b-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 44562321
[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
CID 23937588
1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one
CID 23760772
1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one
CID 155565601
2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid
CID 155958514
1-[4-[(2,4-difluorophenyl)-phenyldiazenylmethyl]piperidin-1-yl]ethanone
CID 57027830
2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide
CID 69265768
(4-benzyl-3-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 110657781
3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 132508525

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-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-7-fluoro-8b-phenyldiazenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone (CID 102362182) is [(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-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-7-fluoro-8b-phenyldiazenyl-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-7-fluoro-8b-phenyldiazenyl-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/c4ccccc4)c4cc(F)ccc4N(Cc4ccccc4)[C@H]23)c(C(C)C)c1.
What is the InChIKey of [(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone?
The InChIKey is ZMHDDWASVFUQNM-BJDZJSLRSA-N. The full InChI is InChI=1S/C39H43FN4O/c1-25(2)29-21-32(26(3)4)36(33(22-29)27(5)6)37(45)43-20-19-39(42-41-31-15-11-8-12-16-31)34-23-30(40)17-18-35(34)44(38(39)43)24-28-13-9-7-10-14-28/h7-18,21-23,25-27,38H,19-20,24H2,1-6H3/b42-41+/t38-,39-/m0/s1.
What are the key properties of [(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-[2,4,6-tri(propan-2-yl)phenyl]methanone?
[(3aR,8bS)-4-benzyl-7-fluoro-8b-phenyldiazenyl-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-7-fluoro-8b-phenyldiazenyl-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 102362182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).