[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone

C22H21ClN4O — CID 164983105

IUPAC[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone
SMILES[C-]#[N+]c1ccc(-n2cc(Cl)c3cc(C(=O)N4CCC(C)(C)CC4)cnc32)cc1
InChIInChI=1S/C22H21ClN4O/c1-22(2)8-10-26(11-9-22)21(28)15-12-18-19(23)14-27(20(18)25-13-15)17-6-4-16(24-3)5-7-17/h4-7,12-14H,8-11H2,1-2H3
InChIKeyVIEZLVYRBDINOT-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.49
Rot. Bonds2

About [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone

[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone (PubChem CID 164983105) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone
PubChem CID164983105
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone
SMILES[C-]#[N+]c1ccc(-n2cc(Cl)c3cc(C(=O)N4CCC(C)(C)CC4)cnc32)cc1
InChIInChI=1S/C22H21ClN4O/c1-22(2)8-10-26(11-9-22)21(28)15-12-18-19(23)14-27(20(18)25-13-15)17-6-4-16(24-3)5-7-17/h4-7,12-14H,8-11H2,1-2H3
InChIKeyVIEZLVYRBDINOT-UHFFFAOYSA-N
XLogP5.49
TPSA42.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[3-chloro-5-(4-fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
CID 156811062
4-[3-chloro-5-(4-fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzaldehyde
CID 163261052
4-[3-chloro-5-(4-fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;4-[3-chloro-5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
CID 175337540
(3-chloro-1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)-(4-fluoropiperidin-1-yl)methanone
CID 156811309
(4-fluoropiperidin-1-yl)-[1-(4-methoxyphenyl)-3-methylpyrrolo[2,3-b]pyridin-5-yl]methanone
CID 170530613
(2,5-dichloro-4-pyridinyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114918451
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
(4-amino-3,5-dichlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 82833580
(4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone
CID 165068640
(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 164956541
[1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 165020434

Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone (CID 164983105) is [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone is [C-]#[N+]c1ccc(-n2cc(Cl)c3cc(C(=O)N4CCC(C)(C)CC4)cnc32)cc1.
What is the InChIKey of [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is VIEZLVYRBDINOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-22(2)8-10-26(11-9-22)21(28)15-12-18-19(23)14-27(20(18)25-13-15)17-6-4-16(24-3)5-7-17/h4-7,12-14H,8-11H2,1-2H3.
What are the key properties of [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone?
[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 392.89 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 164983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).