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

C27H35N3O — CID 134329920

IUPAC2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(CC5COC5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C27H35N3O/c1-17(2)26-24-13-22(21-7-9-30(10-8-21)14-20-15-31-16-20)5-6-25(24)29-27(26)23-11-18(3)28-19(4)12-23/h5-6,11-13,17,20-21,29H,7-10,14-16H2,1-4H3
InChIKeyNQRZKQCROYJHSC-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.80
Rot. Bonds5

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

2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole (PubChem CID 134329920) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole
PubChem CID134329920
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(CC5COC5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C27H35N3O/c1-17(2)26-24-13-22(21-7-9-30(10-8-21)14-20-15-31-16-20)5-6-25(24)29-27(26)23-11-18(3)28-19(4)12-23/h5-6,11-13,17,20-21,29H,7-10,14-16H2,1-4H3
InChIKeyNQRZKQCROYJHSC-UHFFFAOYSA-N
XLogP5.80
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole with MolForge

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Related Compounds

Giredestrant
CID 121410806
Ibogamine
CID 100217
1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2,8-dimethyl-
CID 209291
8-methyl-1H,2H,3H,4H,5H-pyrido(4,3-b)indole hydrochloride
CID 21510419
2-Phenyl-3-piperidin-3-yl-1H-indole
CID 9795587
3-(1-Phenethyl-piperidin-4-yl)-2-phenyl-1H-indole
CID 10091189
2-(2,6-dimethylpyridin-4-yl)-3-isopropyl-5-(piperidin-4-yl)-1H-indole
CID 134329228
ethyl 8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 2937007
N,N-Dimethyl-4-(2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)benzenamine
CID 201166
2-Ethyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 588824
(+-)-Quebrachamine
CID 624708
2-Phenyl-3-(2-piperidin-1-yl-ethyl)-1H-indole
CID 9817960

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole?
The IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole (CID 134329920) is 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole.
What is the SMILES notation for 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole?
The canonical SMILES for 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole is Cc1cc(-c2[nH]c3ccc(C4CCN(CC5COC5)CC4)cc3c2C(C)C)cc(C)n1.
What is the InChIKey of 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole?
The InChIKey is NQRZKQCROYJHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-17(2)26-24-13-22(21-7-9-30(10-8-21)14-20-15-31-16-20)5-6-25(24)29-27(26)23-11-18(3)28-19(4)12-23/h5-6,11-13,17,20-21,29H,7-10,14-16H2,1-4H3.
What are the key properties of 2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole?
2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole has a molecular weight of 417.60 g/mol, XLogP of 5.80, 5 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-(oxetan-3-ylmethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole is sourced from PubChem (CID 134329920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).