1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one

C29H37N3O — CID 158960472

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one
SMILESCc1cc(-c2[nH]c3ccc(C(C)(C)C(=O)CC4CN5CCC4CC5)cc3c2C(C)C)ccn1
InChIInChI=1S/C29H37N3O/c1-18(2)27-24-16-23(6-7-25(24)31-28(27)21-8-11-30-19(3)14-21)29(4,5)26(33)15-22-17-32-12-9-20(22)10-13-32/h6-8,11,14,16,18,20,22,31H,9-10,12-13,15,17H2,1-5H3
InChIKeyJMOBTBOLJKLMDK-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.24
Rot. Bonds6

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one (PubChem CID 158960472) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one
PubChem CID158960472
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one
SMILESCc1cc(-c2[nH]c3ccc(C(C)(C)C(=O)CC4CN5CCC4CC5)cc3c2C(C)C)ccn1
InChIInChI=1S/C29H37N3O/c1-18(2)27-24-16-23(6-7-25(24)31-28(27)21-8-11-30-19(3)14-21)29(4,5)26(33)15-22-17-32-12-9-20(22)10-13-32/h6-8,11,14,16,18,20,22,31H,9-10,12-13,15,17H2,1-5H3
InChIKeyJMOBTBOLJKLMDK-UHFFFAOYSA-N
XLogP6.24
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one with MolForge

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Related Compounds

(S)-1-(2-aza-bicyclo[2.2.2]octan-2-yl)-2-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-1H-indol-5-yl)-2-methylpropan-1-one
CID 10231401
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 9938657
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
CID 11291810
1H-Indole-3-acetamide, N-[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]-
CID 11588880
US10660877, Example 31
CID 134329288
Nictindole
CID 65796
4-Piperidinone, 1-benzyl-3-(1H-indol-3-ylmethyl)-
CID 3040489
(2S)-N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 11013396
(2R)-N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 11067956
5-Bodmt
CID 91827360
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
CID 9808288

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one (CID 158960472) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one is Cc1cc(-c2[nH]c3ccc(C(C)(C)C(=O)CC4CN5CCC4CC5)cc3c2C(C)C)ccn1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one?
The InChIKey is JMOBTBOLJKLMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-18(2)27-24-16-23(6-7-25(24)31-28(27)21-8-11-30-19(3)14-21)29(4,5)26(33)15-22-17-32-12-9-20(22)10-13-32/h6-8,11,14,16,18,20,22,31H,9-10,12-13,15,17H2,1-5H3.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one has a molecular weight of 443.64 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-3-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]butan-2-one is sourced from PubChem (CID 158960472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).