3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile

C23H20ClN5O3 — CID 74370997

IUPAC3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile
SMILESCOc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=CC#N)c4ccccc4)CC3)c12
InChIInChI=1S/C23H20ClN5O3/c1-32-18-14-27-22(24)20-19(18)16(13-26-20)21(30)23(31)29-11-9-28(10-12-29)17(7-8-25)15-5-3-2-4-6-15/h2-7,13-14,26H,9-12H2,1H3
InChIKeyNXQPSEFTJMNWTB-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.12
Rot. Bonds5

About 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile

3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile (PubChem CID 74370997) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile
PubChem CID74370997
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile
SMILESCOc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=CC#N)c4ccccc4)CC3)c12
InChIInChI=1S/C23H20ClN5O3/c1-32-18-14-27-22(24)20-19(18)16(13-26-20)21(30)23(31)29-11-9-28(10-12-29)17(7-8-25)15-5-3-2-4-6-15/h2-7,13-14,26H,9-12H2,1H3
InChIKeyNXQPSEFTJMNWTB-UHFFFAOYSA-N
XLogP3.12
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
CID 59693943
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-hydroxy-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboximidamide
CID 136626172
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958728
1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 71199082
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958756
4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile
CID 5279868
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 6321193
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methoxyphenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
CID 5279874
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 68901084
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione
CID 5279926

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile?
The IUPAC name of 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile (CID 74370997) is 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile?
The canonical SMILES for 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile is COc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=CC#N)c4ccccc4)CC3)c12.
What is the InChIKey of 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile?
The InChIKey is NXQPSEFTJMNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-32-18-14-27-22(24)20-19(18)16(13-26-20)21(30)23(31)29-11-9-28(10-12-29)17(7-8-25)15-5-3-2-4-6-15/h2-7,13-14,26H,9-12H2,1H3.
What are the key properties of 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile?
3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile has a molecular weight of 449.90 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 74370997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).