[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate

C17H13ClFN3O3 — CID 87336603

IUPAC[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate
SMILESCCC(=O)Oc1c(F)cccc1NC(=O)c1cc2ccc(Cl)nc2[nH]1
InChIInChI=1S/C17H13ClFN3O3/c1-2-14(23)25-15-10(19)4-3-5-11(15)21-17(24)12-8-9-6-7-13(18)22-16(9)20-12/h3-8H,2H2,1H3,(H,20,22)(H,21,24)
InChIKeyWVEYFTZWUQLSHP-UHFFFAOYSA-N
MW361.76 g/mol
LogP3.92
Rot. Bonds4

About [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate

[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate (PubChem CID 87336603) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate
PubChem CID87336603
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Name[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate
SMILESCCC(=O)Oc1c(F)cccc1NC(=O)c1cc2ccc(Cl)nc2[nH]1
InChIInChI=1S/C17H13ClFN3O3/c1-2-14(23)25-15-10(19)4-3-5-11(15)21-17(24)12-8-9-6-7-13(18)22-16(9)20-12/h3-8H,2H2,1H3,(H,20,22)(H,21,24)
InChIKeyWVEYFTZWUQLSHP-UHFFFAOYSA-N
XLogP3.92
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-6-fluorophenyl) propanoate
CID 70075863
[2-amino-6-[(2,6-dichlorobenzoyl)amino]phenyl] propanoate
CID 66615979
[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate
CID 175075104
N-(2,3-difluorophenyl)-1H-indole-2-carboxamide
CID 61077035
5-fluoro-N-naphthalen-1-yl-1H-indole-2-carboxamide
CID 118425440
[2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate
CID 175299377
5-amino-N-(2,3-difluorophenyl)-1H-indole-2-carboxamide
CID 63118402
6-bromo-N-(2-fluorophenyl)-1H-indole-2-carboxamide
CID 47155114
N-(4-chloro-2-hydroxyphenyl)-2-ethoxy-3-fluorobenzamide
CID 75432259
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]benzoate
CID 113207589
N-(2-ethoxyphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 113207170
N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802749

Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate?
The IUPAC name of [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate (CID 87336603) is [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate.
What is the SMILES notation for [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate?
The canonical SMILES for [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate is CCC(=O)Oc1c(F)cccc1NC(=O)c1cc2ccc(Cl)nc2[nH]1.
What is the InChIKey of [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate?
The InChIKey is WVEYFTZWUQLSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c1-2-14(23)25-15-10(19)4-3-5-11(15)21-17(24)12-8-9-6-7-13(18)22-16(9)20-12/h3-8H,2H2,1H3,(H,20,22)(H,21,24).
What are the key properties of [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate?
[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate has a molecular weight of 361.76 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-6-fluorophenyl] propanoate is sourced from PubChem (CID 87336603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).