(Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol

C25H32N4O4 — CID 144798277

IUPAC(Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol
SMILESC/C=C\C.NC(=O)c1ccc(Cn2cc(C(N)=O)c3ncccc32)cc1.OC1CCCOC1
InChIInChI=1S/C16H14N4O2.C5H10O2.C4H8/c17-15(21)11-5-3-10(4-6-11)8-20-9-12(16(18)22)14-13(20)2-1-7-19-14;6-5-2-1-3-7-4-5;1-3-4-2/h1-7,9H,8H2,(H2,17,21)(H2,18,22);5-6H,1-4H2;3-4H,1-2H3/b;;4-3-
InChIKeyXDJAXDGJTJSGKG-PWIAZYAQSA-N
MW452.56 g/mol
LogP3.02
Rot. Bonds4

About (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol

(Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol (PubChem CID 144798277) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol.

Molecular Properties

Compound Name(Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol
PubChem CID144798277
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol
SMILESC/C=C\C.NC(=O)c1ccc(Cn2cc(C(N)=O)c3ncccc32)cc1.OC1CCCOC1
InChIInChI=1S/C16H14N4O2.C5H10O2.C4H8/c17-15(21)11-5-3-10(4-6-11)8-20-9-12(16(18)22)14-13(20)2-1-7-19-14;6-5-2-1-3-7-4-5;1-3-4-2/h1-7,9H,8H2,(H2,17,21)(H2,18,22);5-6H,1-4H2;3-4H,1-2H3/b;;4-3-
InChIKeyXDJAXDGJTJSGKG-PWIAZYAQSA-N
XLogP3.02
TPSA133.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol?
The IUPAC name of (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol (CID 144798277) is (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol.
What is the SMILES notation for (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol?
The canonical SMILES for (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol is C/C=C\C.NC(=O)c1ccc(Cn2cc(C(N)=O)c3ncccc32)cc1.OC1CCCOC1.
What is the InChIKey of (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol?
The InChIKey is XDJAXDGJTJSGKG-PWIAZYAQSA-N. The full InChI is InChI=1S/C16H14N4O2.C5H10O2.C4H8/c17-15(21)11-5-3-10(4-6-11)8-20-9-12(16(18)22)14-13(20)2-1-7-19-14;6-5-2-1-3-7-4-5;1-3-4-2/h1-7,9H,8H2,(H2,17,21)(H2,18,22);5-6H,1-4H2;3-4H,1-2H3/b;;4-3-.
What are the key properties of (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol?
(Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol has a molecular weight of 452.56 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;1-[(4-carbamoylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide;oxan-3-ol is sourced from PubChem (CID 144798277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).