2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole

C28H37N3O — CID 134329762

IUPAC2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C5CCOCC5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C28H37N3O/c1-18(2)27-25-17-22(21-7-11-31(12-8-21)24-9-13-32-14-10-24)5-6-26(25)30-28(27)23-15-19(3)29-20(4)16-23/h5-6,15-18,21,24,30H,7-14H2,1-4H3
InChIKeyDMRPGANBYRJBAK-UHFFFAOYSA-N
MW431.62 g/mol
LogP6.33
Rot. Bonds4

About 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole

2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole (PubChem CID 134329762) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole
PubChem CID134329762
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C5CCOCC5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C28H37N3O/c1-18(2)27-25-17-22(21-7-11-31(12-8-21)24-9-13-32-14-10-24)5-6-26(25)30-28(27)23-15-19(3)29-20(4)16-23/h5-6,15-18,21,24,30H,7-14H2,1-4H3
InChIKeyDMRPGANBYRJBAK-UHFFFAOYSA-N
XLogP6.33
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole?
The IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole (CID 134329762) is 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole.
What is the SMILES notation for 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole?
The canonical SMILES for 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole is Cc1cc(-c2[nH]c3ccc(C4CCN(C5CCOCC5)CC4)cc3c2C(C)C)cc(C)n1.
What is the InChIKey of 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole?
The InChIKey is DMRPGANBYRJBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c1-18(2)27-25-17-22(21-7-11-31(12-8-21)24-9-13-32-14-10-24)5-6-26(25)30-28(27)23-15-19(3)29-20(4)16-23/h5-6,15-18,21,24,30H,7-14H2,1-4H3.
What are the key properties of 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole?
2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole has a molecular weight of 431.62 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole is sourced from PubChem (CID 134329762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).