4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid

C19H16Cl2N4O3 — CID 141318014

IUPAC4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2c(Cl)n(-c3ccccc3)c3c(Cl)nccc23)CC1
InChIInChI=1S/C19H16Cl2N4O3/c20-16-15-13(6-7-22-16)14(17(21)25(15)12-4-2-1-3-5-12)18(26)23-8-10-24(11-9-23)19(27)28/h1-7H,8-11H2,(H,27,28)
InChIKeyQBBCKCIZTNBXML-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.77
Rot. Bonds2

About 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid

4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid (PubChem CID 141318014) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid
PubChem CID141318014
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC Name4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2c(Cl)n(-c3ccccc3)c3c(Cl)nccc23)CC1
InChIInChI=1S/C19H16Cl2N4O3/c20-16-15-13(6-7-22-16)14(17(21)25(15)12-4-2-1-3-5-12)18(26)23-8-10-24(11-9-23)19(27)28/h1-7H,8-11H2,(H,27,28)
InChIKeyQBBCKCIZTNBXML-UHFFFAOYSA-N
XLogP3.77
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 86651085
[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56678526
(4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride
CID 76852601
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769460
4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 87318755
azetidin-1-yl-(2,3-dichloro-4-pyridinyl)methanone
CID 154067402
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958432
4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid
CID 66830114
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 60593358
(4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone
CID 110853109
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080358

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid (CID 141318014) is 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2c(Cl)n(-c3ccccc3)c3c(Cl)nccc23)CC1.
What is the InChIKey of 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid?
The InChIKey is QBBCKCIZTNBXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3/c20-16-15-13(6-7-22-16)14(17(21)25(15)12-4-2-1-3-5-12)18(26)23-8-10-24(11-9-23)19(27)28/h1-7H,8-11H2,(H,27,28).
What are the key properties of 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid?
4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid has a molecular weight of 419.27 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 141318014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).