[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone

C28H36N4O — CID 155802589

IUPAC[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)[C@@H]5CCNC5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C28H36N4O/c1-17(2)26-24-15-21(20-8-11-32(12-9-20)28(33)22-7-10-29-16-22)5-6-25(24)31-27(26)23-13-18(3)30-19(4)14-23/h5-6,13-15,17,20,22,29,31H,7-12,16H2,1-4H3/t22-/m1/s1
InChIKeyFPUFYYSZSLYINM-JOCHJYFZSA-N
MW444.62 g/mol
LogP5.29
Rot. Bonds4

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

[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone (PubChem CID 155802589) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone
PubChem CID155802589
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)[C@@H]5CCNC5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C28H36N4O/c1-17(2)26-24-15-21(20-8-11-32(12-9-20)28(33)22-7-10-29-16-22)5-6-25(24)31-27(26)23-13-18(3)30-19(4)14-23/h5-6,13-15,17,20,22,29,31H,7-12,16H2,1-4H3/t22-/m1/s1
InChIKeyFPUFYYSZSLYINM-JOCHJYFZSA-N
XLogP5.29
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
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]-[(3R)-pyrrolidin-3-yl]methanone?
The IUPAC name of [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone (CID 155802589) is [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)[C@@H]5CCNC5)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]-[(3R)-pyrrolidin-3-yl]methanone?
The InChIKey is FPUFYYSZSLYINM-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36N4O/c1-17(2)26-24-15-21(20-8-11-32(12-9-20)28(33)22-7-10-29-16-22)5-6-25(24)31-27(26)23-13-18(3)30-19(4)14-23/h5-6,13-15,17,20,22,29,31H,7-12,16H2,1-4H3/t22-/m1/s1.
What are the key properties of [4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone?
[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone has a molecular weight of 444.62 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 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]-[(3R)-pyrrolidin-3-yl]methanone is sourced from PubChem (CID 155802589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).