(E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C19H19N3O2 — CID 18400975

IUPAC(E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESCC(C)Nc1ccc2c(/C=C(/C(=O)O)c3ccccc3)c[nH]c2n1
InChIInChI=1S/C19H19N3O2/c1-12(2)21-17-9-8-15-14(11-20-18(15)22-17)10-16(19(23)24)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24)(H2,20,21,22)/b16-10+
InChIKeyLWERWOOUBOOXIK-MHWRWJLKSA-N
MW321.38 g/mol
LogP4.01
Rot. Bonds5

About (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

(E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 18400975) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID18400975
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESCC(C)Nc1ccc2c(/C=C(/C(=O)O)c3ccccc3)c[nH]c2n1
InChIInChI=1S/C19H19N3O2/c1-12(2)21-17-9-8-15-14(11-20-18(15)22-17)10-16(19(23)24)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24)(H2,20,21,22)/b16-10+
InChIKeyLWERWOOUBOOXIK-MHWRWJLKSA-N
XLogP4.01
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377627
(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
CID 18400646
2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69376605
3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
CID 69375976
(Z)-2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69377492
3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375311
3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 73433751
3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide
CID 69375910
2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69375837
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69375115
N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006

Frequently Asked Questions

What is the IUPAC name of (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 18400975) is (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is CC(C)Nc1ccc2c(/C=C(/C(=O)O)c3ccccc3)c[nH]c2n1.
What is the InChIKey of (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is LWERWOOUBOOXIK-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12(2)21-17-9-8-15-14(11-20-18(15)22-17)10-16(19(23)24)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24)(H2,20,21,22)/b16-10+.
What are the key properties of (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
(E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 18400975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).