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

C14H11ClN4O — CID 115512779

IUPAC(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)c2c[nH]c3nccc(Cl)c23)c1
InChIInChI=1S/C14H11ClN4O/c15-11-1-2-18-14-12(11)10(6-19-14)13(20)7-3-8(16)5-9(17)4-7/h1-6H,16-17H2,(H,18,19)
InChIKeyTWFATDGFEWTMQV-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.61
Rot. Bonds2

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

(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone (PubChem CID 115512779) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone
PubChem CID115512779
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)c2c[nH]c3nccc(Cl)c23)c1
InChIInChI=1S/C14H11ClN4O/c15-11-1-2-18-14-12(11)10(6-19-14)13(20)7-3-8(16)5-9(17)4-7/h1-6H,16-17H2,(H,18,19)
InChIKeyTWFATDGFEWTMQV-UHFFFAOYSA-N
XLogP2.61
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512800
(4-chloro-3-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 107998394
(3-bromo-5-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512642
(2-aminophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512791
(3-amino-4-methoxyphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512784
(2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512798
2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid
CID 115512759
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-ethylphenyl)methanone
CID 115512719
(3-amino-2,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 107123749
(3-bromo-4-methylphenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512647
(5-chloro-2-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512689
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-methoxy-4-methylphenyl)methanone
CID 115512615

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone?
The IUPAC name of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone (CID 115512779) is (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone.
What is the SMILES notation for (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone?
The canonical SMILES for (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone is Nc1cc(N)cc(C(=O)c2c[nH]c3nccc(Cl)c23)c1.
What is the InChIKey of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone?
The InChIKey is TWFATDGFEWTMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-11-1-2-18-14-12(11)10(6-19-14)13(20)7-3-8(16)5-9(17)4-7/h1-6H,16-17H2,(H,18,19).
What are the key properties of (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone?
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone has a molecular weight of 286.72 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone is sourced from PubChem (CID 115512779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).