2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C26H25BrN4O3 — CID 146631214

IUPAC2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4ccccc4C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H25BrN4O3/c1-2-25(33)31-13-20(14-31)28-24(32)16-30-15-22(21-11-19(27)7-8-23(21)30)26(34)29-10-9-17-5-3-4-6-18(17)12-29/h2-8,11,15,20H,1,9-10,12-14,16H2,(H,28,32)
InChIKeyXXLAUVPHGYKZNQ-UHFFFAOYSA-N
MW521.42 g/mol
LogP3.12
Rot. Bonds5

About 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146631214) has the molecular formula C26H25BrN4O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146631214
Molecular FormulaC26H25BrN4O3
Molecular Weight521.42 g/mol
Exact Mass520.11
IUPAC Name2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4ccccc4C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H25BrN4O3/c1-2-25(33)31-13-20(14-31)28-24(32)16-30-15-22(21-11-19(27)7-8-23(21)30)26(34)29-10-9-17-5-3-4-6-18(17)12-29/h2-8,11,15,20H,1,9-10,12-14,16H2,(H,28,32)
InChIKeyXXLAUVPHGYKZNQ-UHFFFAOYSA-N
XLogP3.12
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146631214) is 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4ccccc4C3)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is XXLAUVPHGYKZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O3/c1-2-25(33)31-13-20(14-31)28-24(32)16-30-15-22(21-11-19(27)7-8-23(21)30)26(34)29-10-9-17-5-3-4-6-18(17)12-29/h2-8,11,15,20H,1,9-10,12-14,16H2,(H,28,32).
What are the key properties of 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 521.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146631214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).