2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C24H25BrN4O3 — CID 146630773

IUPAC2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3cccnc3OC(C)C)c3cc(Br)ccc32)C1
InChIInChI=1S/C24H25BrN4O3/c1-4-23(31)29-11-17(12-29)27-22(30)14-28-13-20(19-10-16(25)7-8-21(19)28)18-6-5-9-26-24(18)32-15(2)3/h4-10,13,15,17H,1,11-12,14H2,2-3H3,(H,27,30)
InChIKeyGFYWSLBHLRKHLI-UHFFFAOYSA-N
MW497.39 g/mol
LogP3.77
Rot. Bonds7

About 2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630773) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is 2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630773
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC Name2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3cccnc3OC(C)C)c3cc(Br)ccc32)C1
InChIInChI=1S/C24H25BrN4O3/c1-4-23(31)29-11-17(12-29)27-22(30)14-28-13-20(19-10-16(25)7-8-21(19)28)18-6-5-9-26-24(18)32-15(2)3/h4-10,13,15,17H,1,11-12,14H2,2-3H3,(H,27,30)
InChIKeyGFYWSLBHLRKHLI-UHFFFAOYSA-N
XLogP3.77
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630773) is 2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(-c3cccnc3OC(C)C)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is GFYWSLBHLRKHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-4-23(31)29-11-17(12-29)27-22(30)14-28-13-20(19-10-16(25)7-8-21(19)28)18-6-5-9-26-24(18)32-15(2)3/h4-10,13,15,17H,1,11-12,14H2,2-3H3,(H,27,30).
What are the key properties of 2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 497.39 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).