1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one

C16H21ClN2O — CID 115512684

IUPAC1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1c[nH]c2nccc(Cl)c12)CC(C)(C)C
InChIInChI=1S/C16H21ClN2O/c1-10(8-16(2,3)4)7-13(20)11-9-19-15-14(11)12(17)5-6-18-15/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)
InChIKeyYJYUSEWCVSQFDH-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.86
Rot. Bonds4

About 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one

1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one (PubChem CID 115512684) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one
PubChem CID115512684
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1c[nH]c2nccc(Cl)c12)CC(C)(C)C
InChIInChI=1S/C16H21ClN2O/c1-10(8-16(2,3)4)7-13(20)11-9-19-15-14(11)12(17)5-6-18-15/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)
InChIKeyYJYUSEWCVSQFDH-UHFFFAOYSA-N
XLogP4.86
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one (CID 115512684) is 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one is CC(CC(=O)c1c[nH]c2nccc(Cl)c12)CC(C)(C)C.
What is the InChIKey of 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one?
The InChIKey is YJYUSEWCVSQFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-10(8-16(2,3)4)7-13(20)11-9-19-15-14(11)12(17)5-6-18-15/h5-6,9-10H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one?
1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one has a molecular weight of 292.81 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 115512684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).