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

C25H27BrN4O3 — CID 146631213

IUPAC2-[5-bromo-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(-c3cccnc3OC(C)C)c3cc(Br)ccc32)C1
InChIInChI=1S/C25H27BrN4O3/c1-5-23(32)29-12-18(13-29)28-22(31)14-30-16(4)24(20-11-17(26)8-9-21(20)30)19-7-6-10-27-25(19)33-15(2)3/h5-11,15,18H,1,12-14H2,2-4H3,(H,28,31)
InChIKeyMJEWZDIMFVSPIO-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.07
Rot. Bonds7

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

2-[5-bromo-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146631213) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is 2-[5-bromo-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146631213
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC Name2-[5-bromo-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(-c3cccnc3OC(C)C)c3cc(Br)ccc32)C1
InChIInChI=1S/C25H27BrN4O3/c1-5-23(32)29-12-18(13-29)28-22(31)14-30-16(4)24(20-11-17(26)8-9-21(20)30)19-7-6-10-27-25(19)33-15(2)3/h5-11,15,18H,1,12-14H2,2-4H3,(H,28,31)
InChIKeyMJEWZDIMFVSPIO-UHFFFAOYSA-N
XLogP4.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.07
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-2-methyl-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-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146631213) is 2-[5-bromo-2-methyl-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-2-methyl-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-2-methyl-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)Cn2c(C)c(-c3cccnc3OC(C)C)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is MJEWZDIMFVSPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-5-23(32)29-12-18(13-29)28-22(31)14-30-16(4)24(20-11-17(26)8-9-21(20)30)19-7-6-10-27-25(19)33-15(2)3/h5-11,15,18H,1,12-14H2,2-4H3,(H,28,31).
What are the key properties of 2-[5-bromo-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 511.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methyl-3-(2-propan-2-yloxy-3-pyridinyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146631213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).