(3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C33H23N3O — CID 170933092

IUPAC(3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4cccc(C5=N[C@H]6c7ccccc7C[C@H]6O5)c4)c3c2)nc1
InChIInChI=1S/C33H23N3O/c1-2-11-25-21(8-1)20-31-32(25)35-33(37-31)23-9-7-10-24(18-23)36-29-14-4-3-12-26(29)27-16-15-22(19-30(27)36)28-13-5-6-17-34-28/h1-19,31-32H,20H2/t31-,32+/m1/s1
InChIKeyQGNCLCRVQZXRTE-ZWXJPIIXSA-N
MW477.57 g/mol
LogP7.29
Rot. Bonds3

About (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 170933092) has the molecular formula C33H23N3O and a molecular weight of 477.57 g/mol. Its IUPAC name is (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID170933092
Molecular FormulaC33H23N3O
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Name(3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4cccc(C5=N[C@H]6c7ccccc7C[C@H]6O5)c4)c3c2)nc1
InChIInChI=1S/C33H23N3O/c1-2-11-25-21(8-1)20-31-32(25)35-33(37-31)23-9-7-10-24(18-23)36-29-14-4-3-12-26(29)27-16-15-22(19-30(27)36)28-13-5-6-17-34-28/h1-19,31-32H,20H2/t31-,32+/m1/s1
InChIKeyQGNCLCRVQZXRTE-ZWXJPIIXSA-N
XLogP7.29
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 170933092) is (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is c1ccc(-c2ccc3c4ccccc4n(-c4cccc(C5=N[C@H]6c7ccccc7C[C@H]6O5)c4)c3c2)nc1.
What is the InChIKey of (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is QGNCLCRVQZXRTE-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H23N3O/c1-2-11-25-21(8-1)20-31-32(25)35-33(37-31)23-9-7-10-24(18-23)36-29-14-4-3-12-26(29)27-16-15-22(19-30(27)36)28-13-5-6-17-34-28/h1-19,31-32H,20H2/t31-,32+/m1/s1.
What are the key properties of (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 477.57 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 170933092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).