1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one

C27H28N2O — CID 139050275

IUPAC1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one
SMILESCCCC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1-c1ccccn1
InChIInChI=1S/C27H28N2O/c1-5-10-23(30)26-25(19-14-16-20(17-15-19)27(2,3)4)21-11-6-7-12-22(21)29(26)24-13-8-9-18-28-24/h6-9,11-18H,5,10H2,1-4H3
InChIKeySLJGMEFDQRJNNQ-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.97
Rot. Bonds5

About 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one

1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one (PubChem CID 139050275) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one
PubChem CID139050275
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one
SMILESCCCC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1-c1ccccn1
InChIInChI=1S/C27H28N2O/c1-5-10-23(30)26-25(19-14-16-20(17-15-19)27(2,3)4)21-11-6-7-12-22(21)29(26)24-13-8-9-18-28-24/h6-9,11-18H,5,10H2,1-4H3
InChIKeySLJGMEFDQRJNNQ-UHFFFAOYSA-N
XLogP6.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-methylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-ol
CID 156695044
3,4-bis(4-acetylphenyl)-1-pyridin-2-ylquinolin-2-one
CID 166443047
N-(4-tert-butylphenyl)-9-pyridin-2-ylcarbazol-2-amine
CID 170933731
methyl 2-(2-methyl-1-pyridin-2-ylindol-3-yl)acetate
CID 132539705
3-(9-iodocarbazol-3-yl)-9-pyridin-2-ylcarbazole
CID 135198280
15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 156629714
ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
CID 59066129
2-[3-[(5-tert-butyl-2-pyridinyl)oxy]phenyl]-9-pyridin-2-ylcarbazole
CID 153421793
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
9-pyridin-2-yl-6-[4-(10-pyridin-2-ylanthracen-9-yl)phenyl]pyrido[2,3-b]indole
CID 118403871
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-pyridin-2-ylcarbazole
CID 166905670
2-[6-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600896

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one?
The IUPAC name of 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one (CID 139050275) is 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one is CCCC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1-c1ccccn1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one?
The InChIKey is SLJGMEFDQRJNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-5-10-23(30)26-25(19-14-16-20(17-15-19)27(2,3)4)21-11-6-7-12-22(21)29(26)24-13-8-9-18-28-24/h6-9,11-18H,5,10H2,1-4H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one?
1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one has a molecular weight of 396.53 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)-1-pyridin-2-ylindol-2-yl]butan-1-one is sourced from PubChem (CID 139050275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).