2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C26H28ClN3O2 — CID 146585887

IUPAC2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(-c3ccccc3CCC)c3cc(Cl)ccc32)C1
InChIInChI=1S/C26H28ClN3O2/c1-4-8-18-9-6-7-10-21(18)26-17(3)30(23-12-11-19(27)13-22(23)26)16-24(31)28-20-14-29(15-20)25(32)5-2/h5-7,9-13,20H,2,4,8,14-16H2,1,3H3,(H,28,31)
InChIKeyKJGBDKXOAZNLKT-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.74
Rot. Bonds7

About 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146585887) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146585887
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(C)c(-c3ccccc3CCC)c3cc(Cl)ccc32)C1
InChIInChI=1S/C26H28ClN3O2/c1-4-8-18-9-6-7-10-21(18)26-17(3)30(23-12-11-19(27)13-22(23)26)16-24(31)28-20-14-29(15-20)25(32)5-2/h5-7,9-13,20H,2,4,8,14-16H2,1,3H3,(H,28,31)
InChIKeyKJGBDKXOAZNLKT-UHFFFAOYSA-N
XLogP4.74
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.74
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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Related Compounds

1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 158673373
1-[5-chloro-2-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(5-chloro-2-pyrimidin-2-ylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 159814587
2-(6-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630662
2-(3-iodo-5-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630660
2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630713
2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630468
2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630932
N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide
CID 146630748
2-(5-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146631220
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630666
2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630490
2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630501

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146585887) is 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(C)c(-c3ccccc3CCC)c3cc(Cl)ccc32)C1.
What is the InChIKey of 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is KJGBDKXOAZNLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-4-8-18-9-6-7-10-21(18)26-17(3)30(23-12-11-19(27)13-22(23)26)16-24(31)28-20-14-29(15-20)25(32)5-2/h5-7,9-13,20H,2,4,8,14-16H2,1,3H3,(H,28,31).
What are the key properties of 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 449.98 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-3-(2-propylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146585887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).