1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone

C24H25BrN4O — CID 140752345

IUPAC1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3C[C@@H](C)C[C@H](C)C3)c3ncc(Br)cc32)cc1
InChIInChI=1S/C24H25BrN4O/c1-15-9-16(2)13-28(12-15)14-22(30)23-17(3)29(20-7-5-19(26-4)6-8-20)21-10-18(25)11-27-24(21)23/h5-8,10-11,15-16H,9,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyIGGKKHPBHBCWIL-HOTGVXAUSA-N
MW465.40 g/mol
LogP5.81
Rot. Bonds4

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 140752345) has the molecular formula C24H25BrN4O and a molecular weight of 465.40 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID140752345
Molecular FormulaC24H25BrN4O
Molecular Weight465.40 g/mol
Exact Mass464.12
IUPAC Name1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3C[C@@H](C)C[C@H](C)C3)c3ncc(Br)cc32)cc1
InChIInChI=1S/C24H25BrN4O/c1-15-9-16(2)13-28(12-15)14-22(30)23-17(3)29(20-7-5-19(26-4)6-8-20)21-10-18(25)11-27-24(21)23/h5-8,10-11,15-16H,9,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyIGGKKHPBHBCWIL-HOTGVXAUSA-N
XLogP5.81
TPSA42.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone (CID 140752345) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-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,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3C[C@@H](C)C[C@H](C)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,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is IGGKKHPBHBCWIL-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H25BrN4O/c1-15-9-16(2)13-28(12-15)14-22(30)23-17(3)29(20-7-5-19(26-4)6-8-20)21-10-18(25)11-27-24(21)23/h5-8,10-11,15-16H,9,12-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 465.40 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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,5S)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 140752345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).