(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'}

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

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 121464527
1-[(4-bromophenyl)methyl]-N-(2-hydroxycyclohexyl)pyrrolo[3,2-b]pyridine-3-carboxamide
CID 123709235
1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide
CID 123766771
2-[[(1S,2S)-2-hydroxycyclohexyl]-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]acetic acid
CID 151254600
N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 123495470
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
1-[(4-carbamoylphenyl)methyl]-N-[(2S)-2-fluorocyclohexyl]-4-oxoquinoline-3-carboxamide
CID 155106826
[1-[(4-cyclohexylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 177244844
4-fluoro-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 140797941
[1-(2-adamantylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 177244796
N-[(1S,2S)-2-hydroxycyclopentyl]-5-oxo-6-[(4-pyrazol-1-ylphenyl)methyl]-1,6-naphthyridine-8-carboxamide
CID 162772174
1-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 118002286

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).