[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone

C29H32N4O — CID 134329406

IUPAC[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)c5cccnc5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C29H32N4O/c1-18(2)27-25-16-22(7-8-26(25)32-28(27)24-14-19(3)31-20(4)15-24)21-9-12-33(13-10-21)29(34)23-6-5-11-30-17-23/h5-8,11,14-18,21,32H,9-10,12-13H2,1-4H3
InChIKeyZKOXPFOALDIRQV-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.38
Rot. Bonds4

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

[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 134329406) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID134329406
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)c5cccnc5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C29H32N4O/c1-18(2)27-25-16-22(7-8-26(25)32-28(27)24-14-19(3)31-20(4)15-24)21-9-12-33(13-10-21)29(34)23-6-5-11-30-17-23/h5-8,11,14-18,21,32H,9-10,12-13H2,1-4H3
InChIKeyZKOXPFOALDIRQV-UHFFFAOYSA-N
XLogP6.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone (CID 134329406) is [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)c5cccnc5)CC4)cc3c2C(C)C)cc(C)n1.
What is the InChIKey of [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is ZKOXPFOALDIRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-18(2)27-25-16-22(7-8-26(25)32-28(27)24-14-19(3)31-20(4)15-24)21-9-12-33(13-10-21)29(34)23-6-5-11-30-17-23/h5-8,11,14-18,21,32H,9-10,12-13H2,1-4H3.
What are the key properties of [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 452.60 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 134329406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).