(E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one

C19H20N4O3S — CID 86708840

IUPAC(E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(=O)/C=C/N(C)C)c(N)cnc32)cc1
InChIInChI=1S/C19H20N4O3S/c1-13-4-6-14(7-5-13)27(25,26)23-11-8-15-18(16(20)12-21-19(15)23)17(24)9-10-22(2)3/h4-12H,20H2,1-3H3/b10-9+
InChIKeyKGVYYCIIRICFJO-MDZDMXLPSA-N
MW384.46 g/mol
LogP2.42
Rot. Bonds5

About (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 86708840) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID86708840
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name(E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(=O)/C=C/N(C)C)c(N)cnc32)cc1
InChIInChI=1S/C19H20N4O3S/c1-13-4-6-14(7-5-13)27(25,26)23-11-8-15-18(16(20)12-21-19(15)23)17(24)9-10-22(2)3/h4-12H,20H2,1-3H3/b10-9+
InChIKeyKGVYYCIIRICFJO-MDZDMXLPSA-N
XLogP2.42
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one (CID 86708840) is (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one is Cc1ccc(S(=O)(=O)n2ccc3c(C(=O)/C=C/N(C)C)c(N)cnc32)cc1.
What is the InChIKey of (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is KGVYYCIIRICFJO-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-4-6-14(7-5-13)27(25,26)23-11-8-15-18(16(20)12-21-19(15)23)17(24)9-10-22(2)3/h4-12H,20H2,1-3H3/b10-9+.
What are the key properties of (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 384.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 86708840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).