[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone

C21H20N2O — CID 67224579

IUPAC[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCC[C@H]2c3ccccc3C[C@H]21
InChIInChI=1S/C21H20N2O/c24-21(16-7-8-19-15(12-16)9-10-22-19)23-11-3-6-18-17-5-2-1-4-14(17)13-20(18)23/h1-2,4-5,7-10,12,18,20,22H,3,6,11,13H2/t18-,20+/m0/s1
InChIKeyPZGYFIIATQBZMY-AZUAARDMSA-N
MW316.40 g/mol
LogP4.11
Rot. Bonds1

About [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone

[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone (PubChem CID 67224579) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone
PubChem CID67224579
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCC[C@H]2c3ccccc3C[C@H]21
InChIInChI=1S/C21H20N2O/c24-21(16-7-8-19-15(12-16)9-10-22-19)23-11-3-6-18-17-5-2-1-4-14(17)13-20(18)23/h1-2,4-5,7-10,12,18,20,22H,3,6,11,13H2/t18-,20+/m0/s1
InChIKeyPZGYFIIATQBZMY-AZUAARDMSA-N
XLogP4.11
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone (CID 67224579) is [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone is O=C(c1ccc2[nH]ccc2c1)N1CCC[C@H]2c3ccccc3C[C@H]21.
What is the InChIKey of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone?
The InChIKey is PZGYFIIATQBZMY-AZUAARDMSA-N. The full InChI is InChI=1S/C21H20N2O/c24-21(16-7-8-19-15(12-16)9-10-22-19)23-11-3-6-18-17-5-2-1-4-14(17)13-20(18)23/h1-2,4-5,7-10,12,18,20,22H,3,6,11,13H2/t18-,20+/m0/s1.
What are the key properties of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone?
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone has a molecular weight of 316.40 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 67224579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).