(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone

C31H27FN2O — CID 132508524

IUPAC(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)C12
InChIInChI=1S/C31H27FN2O/c32-26-17-15-25(16-18-26)29(35)33-20-19-31(21-23-9-3-1-4-10-23)27-13-7-8-14-28(27)34(30(31)33)22-24-11-5-2-6-12-24/h1-18,30H,19-22H2
InChIKeyDWSCHIDDJPRVSZ-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.20
Rot. Bonds5

About (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone

(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone (PubChem CID 132508524) has the molecular formula C31H27FN2O and a molecular weight of 462.57 g/mol. Its IUPAC name is (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone
PubChem CID132508524
Molecular FormulaC31H27FN2O
Molecular Weight462.57 g/mol
Exact Mass462.21
IUPAC Name(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)C12
InChIInChI=1S/C31H27FN2O/c32-26-17-15-25(16-18-26)29(35)33-20-19-31(21-23-9-3-1-4-10-23)27-13-7-8-14-28(27)34(30(31)33)22-24-11-5-2-6-12-24/h1-18,30H,19-22H2
InChIKeyDWSCHIDDJPRVSZ-UHFFFAOYSA-N
XLogP6.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone (CID 132508524) is (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCC2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)C12.
What is the InChIKey of (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone?
The InChIKey is DWSCHIDDJPRVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O/c32-26-17-15-25(16-18-26)29(35)33-20-19-31(21-23-9-3-1-4-10-23)27-13-7-8-14-28(27)34(30(31)33)22-24-11-5-2-6-12-24/h1-18,30H,19-22H2.
What are the key properties of (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone?
(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone has a molecular weight of 462.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 132508524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).