2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine

C20H23N3O — CID 142197376

IUPAC2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC=C(/C=C\c1c(C)c(-c2cc3cccnc3[nH]2)cn1C)OC(C)C
InChIInChI=1S/C20H23N3O/c1-13(2)24-14(3)8-9-19-15(4)17(12-23(19)5)18-11-16-7-6-10-21-20(16)22-18/h6-13H,3H2,1-2,4-5H3,(H,21,22)/b9-8-
InChIKeyQZURJTQOPBDBPX-HJWRWDBZSA-N
MW321.42 g/mol
LogP4.83
Rot. Bonds5

About 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine

2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 142197376) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID142197376
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC=C(/C=C\c1c(C)c(-c2cc3cccnc3[nH]2)cn1C)OC(C)C
InChIInChI=1S/C20H23N3O/c1-13(2)24-14(3)8-9-19-15(4)17(12-23(19)5)18-11-16-7-6-10-21-20(16)22-18/h6-13H,3H2,1-2,4-5H3,(H,21,22)/b9-8-
InChIKeyQZURJTQOPBDBPX-HJWRWDBZSA-N
XLogP4.83
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine (CID 142197376) is 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine is C=C(/C=C\c1c(C)c(-c2cc3cccnc3[nH]2)cn1C)OC(C)C.
What is the InChIKey of 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QZURJTQOPBDBPX-HJWRWDBZSA-N. The full InChI is InChI=1S/C20H23N3O/c1-13(2)24-14(3)8-9-19-15(4)17(12-23(19)5)18-11-16-7-6-10-21-20(16)22-18/h6-13H,3H2,1-2,4-5H3,(H,21,22)/b9-8-.
What are the key properties of 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 321.42 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-5-[(1Z)-3-propan-2-yloxybuta-1,3-dienyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 142197376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).