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

C29H38N4O — CID 134329747

IUPAC1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)C[C@H]5CCCN5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C29H38N4O/c1-18(2)28-25-16-22(7-8-26(25)32-29(28)23-14-19(3)31-20(4)15-23)21-9-12-33(13-10-21)27(34)17-24-6-5-11-30-24/h7-8,14-16,18,21,24,30,32H,5-6,9-13,17H2,1-4H3/t24-/m1/s1
InChIKeyPOXYVQABLZRPFU-XMMPIXPASA-N
MW458.65 g/mol
LogP5.82
Rot. Bonds5

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

1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone (PubChem CID 134329747) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone
PubChem CID134329747
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)C[C@H]5CCCN5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C29H38N4O/c1-18(2)28-25-16-22(7-8-26(25)32-29(28)23-14-19(3)31-20(4)15-23)21-9-12-33(13-10-21)27(34)17-24-6-5-11-30-24/h7-8,14-16,18,21,24,30,32H,5-6,9-13,17H2,1-4H3/t24-/m1/s1
InChIKeyPOXYVQABLZRPFU-XMMPIXPASA-N
XLogP5.82
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone (CID 134329747) is 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)C[C@H]5CCCN5)CC4)cc3c2C(C)C)cc(C)n1.
What is the InChIKey of 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone?
The InChIKey is POXYVQABLZRPFU-XMMPIXPASA-N. The full InChI is InChI=1S/C29H38N4O/c1-18(2)28-25-16-22(7-8-26(25)32-29(28)23-14-19(3)31-20(4)15-23)21-9-12-33(13-10-21)27(34)17-24-6-5-11-30-24/h7-8,14-16,18,21,24,30,32H,5-6,9-13,17H2,1-4H3/t24-/m1/s1.
What are the key properties of 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone?
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone has a molecular weight of 458.65 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 134329747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).