2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

C27H35FN4O — CID 134330171

IUPAC2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)c(F)c(C)n1
InChIInChI=1S/C27H35FN4O/c1-16(2)25-21-14-20(19-9-11-32(12-10-19)24(33)15-31(5)6)7-8-23(21)30-27(25)22-13-17(3)29-18(4)26(22)28/h7-8,13-14,16,19,30H,9-12,15H2,1-6H3
InChIKeyKZGUERWVJQRPMJ-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.38
Rot. Bonds5

About 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 134330171) has the molecular formula C27H35FN4O and a molecular weight of 450.60 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
PubChem CID134330171
Molecular FormulaC27H35FN4O
Molecular Weight450.60 g/mol
Exact Mass450.28
IUPAC Name2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)c(F)c(C)n1
InChIInChI=1S/C27H35FN4O/c1-16(2)25-21-14-20(19-9-11-32(12-10-19)24(33)15-31(5)6)7-8-23(21)30-27(25)22-13-17(3)29-18(4)26(22)28/h7-8,13-14,16,19,30H,9-12,15H2,1-6H3
InChIKeyKZGUERWVJQRPMJ-UHFFFAOYSA-N
XLogP5.38
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 134330171) is 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3c2C(C)C)c(F)c(C)n1.
What is the InChIKey of 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is KZGUERWVJQRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O/c1-16(2)25-21-14-20(19-9-11-32(12-10-19)24(33)15-31(5)6)7-8-23(21)30-27(25)22-13-17(3)29-18(4)26(22)28/h7-8,13-14,16,19,30H,9-12,15H2,1-6H3.
What are the key properties of 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 450.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[2-(3-fluoro-2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134330171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).