4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one

C18H16ClN5O — CID 173499394

IUPAC4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one
SMILES[H]/N=C(\C=C(C)N)C(=O)c1c[nH]c2ncc(Nc3cccc(Cl)c3)cc12
InChIInChI=1S/C18H16ClN5O/c1-10(20)5-16(21)17(25)15-9-23-18-14(15)7-13(8-22-18)24-12-4-2-3-11(19)6-12/h2-9,21,24H,20H2,1H3,(H,22,23)/b10-5?,21-16+
InChIKeySSRWDCQLBFNSAP-ATBOJULDSA-N
MW353.81 g/mol
LogP4.02
Rot. Bonds5

About 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one

4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one (PubChem CID 173499394) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one.

Molecular Properties

Compound Name4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one
PubChem CID173499394
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one
SMILES[H]/N=C(\C=C(C)N)C(=O)c1c[nH]c2ncc(Nc3cccc(Cl)c3)cc12
InChIInChI=1S/C18H16ClN5O/c1-10(20)5-16(21)17(25)15-9-23-18-14(15)7-13(8-22-18)24-12-4-2-3-11(19)6-12/h2-9,21,24H,20H2,1H3,(H,22,23)/b10-5?,21-16+
InChIKeySSRWDCQLBFNSAP-ATBOJULDSA-N
XLogP4.02
TPSA107.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluorophenyl)methanone
CID 58087344
(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethanone
CID 58087201
6-(3-chloroanilino)-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 57113380
1-(5-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 123135084
tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
CID 113033323
[5-(2-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluorophenyl)methanone
CID 58086831
ethyl 5-(3-chloroanilino)pyridine-3-carboxylate
CID 82535073
5-N-(3-chlorophenyl)-3-N-methylpyridine-3,5-diamine
CID 104532340
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 69376484
5-(3-chloroanilino)-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 109244464
5-(3-chloroanilino)-N-(2-methylpropyl)pyridine-2-carboxamide
CID 109181120
2-(6-chloro-1H-indol-3-yl)-N-(3-chlorophenyl)-2-oxoacetamide
CID 113208837

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one?
The IUPAC name of 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one (CID 173499394) is 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one.
What is the SMILES notation for 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one?
The canonical SMILES for 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one is [H]/N=C(\C=C(C)N)C(=O)c1c[nH]c2ncc(Nc3cccc(Cl)c3)cc12.
What is the InChIKey of 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one?
The InChIKey is SSRWDCQLBFNSAP-ATBOJULDSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-10(20)5-16(21)17(25)15-9-23-18-14(15)7-13(8-22-18)24-12-4-2-3-11(19)6-12/h2-9,21,24H,20H2,1H3,(H,22,23)/b10-5?,21-16+.
What are the key properties of 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one?
4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one has a molecular weight of 353.81 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-iminopent-3-en-1-one is sourced from PubChem (CID 173499394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).