5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one

About 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one

5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one (PubChem CID 142971385) has the molecular formula C33H49ClFN3O4 and a molecular weight of 606.22 g/mol. Its IUPAC name is 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one.

Molecular Properties

Compound Name	5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one
PubChem CID	142971385
Molecular Formula	C33H49ClFN3O4
Molecular Weight	606.22 g/mol
Exact Mass	605.34
IUPAC Name	5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one
SMILES	CC(=O)C(C)C.CC(=O)CNC(=O)c1cc2cc(Cl)ncc2[nH]1.CC(C)=O.CCCC(C)CC.Cc1ccc(F)cc1
InChI	InChI=1S/C11H10ClN3O2.C7H7F.C7H16.C5H10O.C3H6O/c1-6(16)4-14-11(17)8-2-7-3-10(12)13-5-9(7)15-8;1-6-2-4-7(8)5-3-6;1-4-6-7(3)5-2;1-4(2)5(3)6;1-3(2)4/h2-3,5,15H,4H2,1H3,(H,14,17);2-5H,1H3;7H,4-6H2,1-3H3;4H,1-3H3;1-2H3
InChIKey	MCQXWBVUKSISLC-UHFFFAOYSA-N
XLogP	8.33
TPSA	108.99 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.22
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one?

The IUPAC name of 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one (CID 142971385) is 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one.

What is the SMILES notation for 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one?

The canonical SMILES for 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one is CC(=O)C(C)C.CC(=O)CNC(=O)c1cc2cc(Cl)ncc2[nH]1.CC(C)=O.CCCC(C)CC.Cc1ccc(F)cc1.

What is the InChIKey of 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one?

The InChIKey is MCQXWBVUKSISLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2.C7H7F.C7H16.C5H10O.C3H6O/c1-6(16)4-14-11(17)8-2-7-3-10(12)13-5-9(7)15-8;1-6-2-4-7(8)5-3-6;1-4-6-7(3)5-2;1-4(2)5(3)6;1-3(2)4/h2-3,5,15H,4H2,1H3,(H,14,17);2-5H,1H3;7H,4-6H2,1-3H3;4H,1-3H3;1-2H3.

What are the key properties of 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one?

5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one has a molecular weight of 606.22 g/mol, XLogP of 8.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one is sourced from PubChem (CID 142971385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).