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

C31H42N4O — CID 134329479

IUPAC1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN5C(C)CCC5C)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C31H42N4O/c1-19(2)30-27-17-25(9-10-28(27)33-31(30)26-15-20(3)32-21(4)16-26)24-11-13-34(14-12-24)29(36)18-35-22(5)7-8-23(35)6/h9-10,15-17,19,22-24,33H,7-8,11-14,18H2,1-6H3
InChIKeyDGQMDTPNWYOASC-UHFFFAOYSA-N
MW486.70 g/mol
LogP6.55
Rot. Bonds5

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

1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone (PubChem CID 134329479) has the molecular formula C31H42N4O and a molecular weight of 486.70 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-(2,5-dimethylpyrrolidin-1-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-(2,5-dimethylpyrrolidin-1-yl)ethanone
PubChem CID134329479
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Name1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN5C(C)CCC5C)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C31H42N4O/c1-19(2)30-27-17-25(9-10-28(27)33-31(30)26-15-20(3)32-21(4)16-26)24-11-13-34(14-12-24)29(36)18-35-22(5)7-8-23(35)6/h9-10,15-17,19,22-24,33H,7-8,11-14,18H2,1-6H3
InChIKeyDGQMDTPNWYOASC-UHFFFAOYSA-N
XLogP6.55
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone with MolForge

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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-(2,5-dimethylpyrrolidin-1-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-(2,5-dimethylpyrrolidin-1-yl)ethanone (CID 134329479) is 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-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-(2,5-dimethylpyrrolidin-1-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-(2,5-dimethylpyrrolidin-1-yl)ethanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN5C(C)CCC5C)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-(2,5-dimethylpyrrolidin-1-yl)ethanone?
The InChIKey is DGQMDTPNWYOASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-19(2)30-27-17-25(9-10-28(27)33-31(30)26-15-20(3)32-21(4)16-26)24-11-13-34(14-12-24)29(36)18-35-22(5)7-8-23(35)6/h9-10,15-17,19,22-24,33H,7-8,11-14,18H2,1-6H3.
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-(2,5-dimethylpyrrolidin-1-yl)ethanone?
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone has a molecular weight of 486.70 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 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-(2,5-dimethylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 134329479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).