(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C18H18N2O — CID 43339406

IUPAC(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2c[nH]c3ncccc23)cc1
InChIInChI=1S/C18H18N2O/c1-18(2,3)13-8-6-12(7-9-13)16(21)15-11-20-17-14(15)5-4-10-19-17/h4-11H,1-3H3,(H,19,20)
InChIKeyJHWTYVNFWTXEDZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.09
Rot. Bonds2

About (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 43339406) has the molecular formula C18H18N2O and a molecular weight of 278.35 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID43339406
Molecular FormulaC18H18N2O
Molecular Weight278.35 g/mol
Exact Mass278.14
IUPAC Name(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2c[nH]c3ncccc23)cc1
InChIInChI=1S/C18H18N2O/c1-18(2,3)13-8-6-12(7-9-13)16(21)15-11-20-17-14(15)5-4-10-19-17/h4-11H,1-3H3,(H,19,20)
InChIKeyJHWTYVNFWTXEDZ-UHFFFAOYSA-N
XLogP4.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
CID 63187542
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone
CID 11632642
pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817
(4-amino-3-methoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 104784944
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 62678587
(3-fluoro-4-methoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 62919036
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone
CID 58086900
(2-chlorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339358
(2-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506825

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 43339406) is (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is CC(C)(C)c1ccc(C(=O)c2c[nH]c3ncccc23)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is JHWTYVNFWTXEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-18(2,3)13-8-6-12(7-9-13)16(21)15-11-20-17-14(15)5-4-10-19-17/h4-11H,1-3H3,(H,19,20).
What are the key properties of (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 278.35 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 43339406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).