2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C25H26ClN3O2 — CID 146630558

IUPAC2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(-c3ccccc3CC)c3cc(Cl)ccc32)C1
InChIInChI=1S/C25H26ClN3O2/c1-4-17-8-6-7-9-20(17)25-16(3)29(22-11-10-18(26)12-21(22)25)15-23(30)27-19-13-28(14-19)24(31)5-2/h5-12,19H,2,4,13-15H2,1,3H3,(H,27,30)
InChIKeyCQQBFLTZOVIQBS-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.35
Rot. Bonds6

About 2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630558) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630558
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(-c3ccccc3CC)c3cc(Cl)ccc32)C1
InChIInChI=1S/C25H26ClN3O2/c1-4-17-8-6-7-9-20(17)25-16(3)29(22-11-10-18(26)12-21(22)25)15-23(30)27-19-13-28(14-19)24(31)5-2/h5-12,19H,2,4,13-15H2,1,3H3,(H,27,30)
InChIKeyCQQBFLTZOVIQBS-UHFFFAOYSA-N
XLogP4.35
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630558) is 2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(C)c(-c3ccccc3CC)c3cc(Cl)ccc32)C1.
What is the InChIKey of 2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is CQQBFLTZOVIQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-4-17-8-6-7-9-20(17)25-16(3)29(22-11-10-18(26)12-21(22)25)15-23(30)27-19-13-28(14-19)24(31)5-2/h5-12,19H,2,4,13-15H2,1,3H3,(H,27,30).
What are the key properties of 2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 435.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(2-ethylphenyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).