1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone

C22H21BrN4O3 — CID 140752376

IUPAC1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC[C@H](O)[C@@H](O)C3)c3ncc(Br)cc32)cc1
InChIInChI=1S/C22H21BrN4O3/c1-13-21(20(30)12-26-8-7-18(28)19(29)11-26)22-17(9-14(23)10-25-22)27(13)16-5-3-15(24-2)4-6-16/h3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyASDOCMUMPYPQPO-OALUTQOASA-N
MW469.34 g/mol
LogP3.26
Rot. Bonds4

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone (PubChem CID 140752376) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone
PubChem CID140752376
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC[C@H](O)[C@@H](O)C3)c3ncc(Br)cc32)cc1
InChIInChI=1S/C22H21BrN4O3/c1-13-21(20(30)12-26-8-7-18(28)19(29)11-26)22-17(9-14(23)10-25-22)27(13)16-5-3-15(24-2)4-6-16/h3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyASDOCMUMPYPQPO-OALUTQOASA-N
XLogP3.26
TPSA82.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone (CID 140752376) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC[C@H](O)[C@@H](O)C3)c3ncc(Br)cc32)cc1.
What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone?
The InChIKey is ASDOCMUMPYPQPO-OALUTQOASA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-13-21(20(30)12-26-8-7-18(28)19(29)11-26)22-17(9-14(23)10-25-22)27(13)16-5-3-15(24-2)4-6-16/h3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3/t18-,19-/m0/s1.
What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone?
1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone has a molecular weight of 469.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 140752376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).